REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ae0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMMDMNFKY CHKIMKKHSK SFSYAADLLP EDQRKAVWAI YAVCRKIDDS DATA SEQUENCE IDVYGDIQFL NQIKEDIQSI EKYPYEYHHF QSDRRIMMAL QHVAQHKNIA DATA SEQUENCE FQSFYNLIDT VYKDQHFTMF ETDAELFGYC YGVAGTVGEV LTPILSDHET DATA SEQUENCE HQTYDVARRL GESLQLINIL RDVGEDFENE RIYFSKQRLK QYEVDIAEVY DATA SEQUENCE QNGVNNHYID LWEYYAAIAE KDFRDVMDQI KVFSIEAQPI IELAARIYIE DATA SEQUENCE ILDEVRQANY TLHERVFVEK RKKAKLFHEI NSKY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.330 55.300 0.051 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 T N 1.123 115.712 114.554 0.057 0.000 2.726 2 T HA 0.311 4.660 4.350 -0.001 0.000 0.294 2 T C 0.969 175.710 174.700 0.068 0.000 1.013 2 T CA -0.422 61.713 62.100 0.058 0.000 0.996 2 T CB 0.766 69.670 68.868 0.059 0.000 1.016 2 T HN 0.796 nan 8.240 nan 0.000 0.529 3 M N 0.273 119.911 119.600 0.065 0.000 2.088 3 M HA -0.056 4.424 4.480 -0.001 0.000 0.256 3 M C 2.288 178.638 176.300 0.083 0.000 1.071 3 M CA 2.045 57.386 55.300 0.068 0.000 1.097 3 M CB -0.839 31.802 32.600 0.068 0.000 1.315 3 M HN 0.795 nan 8.290 nan 0.000 0.406 4 M N -0.037 119.617 119.600 0.091 0.000 2.229 4 M HA -0.153 4.327 4.480 -0.001 0.000 0.264 4 M C 1.296 177.730 176.300 0.223 0.000 1.063 4 M CA 1.710 57.079 55.300 0.115 0.000 1.114 4 M CB -0.549 32.075 32.600 0.040 0.000 1.387 4 M HN 0.205 nan 8.290 nan 0.000 0.420 5 D N -0.206 120.298 120.400 0.173 0.000 2.149 5 D HA -0.199 4.440 4.640 -0.001 0.000 0.198 5 D C 1.948 178.386 176.300 0.229 0.000 0.990 5 D CA 1.646 55.769 54.000 0.205 0.000 0.839 5 D CB -0.304 40.571 40.800 0.124 0.000 0.948 5 D HN 0.453 nan 8.370 nan 0.000 0.460 6 M N 0.223 119.918 119.600 0.159 0.000 2.099 6 M HA -0.136 4.343 4.480 -0.001 0.000 0.262 6 M C 1.866 178.258 176.300 0.153 0.000 1.067 6 M CA 1.207 56.588 55.300 0.134 0.000 1.124 6 M CB -0.448 32.201 32.600 0.081 0.000 1.353 6 M HN 0.022 nan 8.290 nan 0.000 0.410 7 N N 0.079 118.848 118.700 0.115 0.000 2.061 7 N HA -0.172 4.568 4.740 -0.001 0.000 0.193 7 N C 1.514 177.078 175.510 0.090 0.000 1.030 7 N CA 1.314 54.393 53.050 0.048 0.000 0.856 7 N CB -0.253 38.183 38.487 -0.086 0.000 1.023 7 N HN 0.162 nan 8.380 nan 0.000 0.424 8 F N 1.314 121.377 119.950 0.190 0.000 2.325 8 F HA 0.007 4.533 4.527 -0.002 0.000 0.299 8 F C 2.375 178.342 175.800 0.277 0.000 1.090 8 F CA 0.782 58.956 58.000 0.289 0.000 1.392 8 F CB -0.071 39.118 39.000 0.314 0.000 1.053 8 F HN -0.061 nan 8.300 nan 0.000 0.521 9 K N -0.580 120.034 120.400 0.357 0.000 2.148 9 K HA -0.239 4.081 4.320 -0.001 0.000 0.204 9 K C 2.153 178.818 176.600 0.109 0.000 1.050 9 K CA 1.215 57.606 56.287 0.174 0.000 0.942 9 K CB -0.398 32.192 32.500 0.151 0.000 0.724 9 K HN 0.311 nan 8.250 nan 0.000 0.446 10 Y N 0.887 121.210 120.300 0.039 0.000 2.181 10 Y HA -0.279 4.270 4.550 -0.001 0.000 0.288 10 Y C 2.150 178.059 175.900 0.014 0.000 1.146 10 Y CA 1.510 59.615 58.100 0.008 0.000 1.164 10 Y CB -0.492 37.977 38.460 0.014 0.000 0.982 10 Y HN 0.117 nan 8.280 nan 0.000 0.515 11 C N -0.310 119.022 119.300 0.052 0.000 2.440 11 C HA -0.181 4.279 4.460 -0.001 0.000 0.278 11 C C 2.707 177.655 174.990 -0.069 0.000 1.295 11 C CA 1.500 60.534 59.018 0.026 0.000 1.738 11 C CB -1.635 26.248 27.740 0.239 0.000 1.987 11 C HN 0.713 nan 8.230 nan 0.000 0.492 12 H N 1.161 119.980 119.070 -0.419 0.000 2.319 12 H HA -0.192 4.363 4.556 -0.001 0.000 0.299 12 H C 2.448 177.421 175.328 -0.592 0.000 1.092 12 H CA 1.821 57.238 56.048 -1.052 0.000 1.302 12 H CB -0.168 28.623 29.762 -1.618 0.000 1.373 12 H HN 0.446 nan 8.280 nan 0.000 0.497 13 K N 0.766 120.890 120.400 -0.460 0.000 2.057 13 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 13 K C 2.261 178.690 176.600 -0.286 0.000 1.049 13 K CA 1.610 57.652 56.287 -0.407 0.000 0.931 13 K CB -0.097 32.233 32.500 -0.285 0.000 0.714 13 K HN 0.360 nan 8.250 nan 0.000 0.440 14 I N 0.969 121.385 120.570 -0.256 0.000 2.208 14 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 14 I C 2.748 178.926 176.117 0.102 0.000 1.097 14 I CA 1.414 62.691 61.300 -0.038 0.000 1.363 14 I CB -0.165 37.800 38.000 -0.057 0.000 1.051 14 I HN 0.346 nan 8.210 nan 0.000 0.413 15 M N 0.415 119.978 119.600 -0.062 0.000 2.156 15 M HA -0.208 4.271 4.480 -0.001 0.000 0.264 15 M C 2.337 178.490 176.300 -0.246 0.000 1.067 15 M CA 1.715 56.828 55.300 -0.312 0.000 1.131 15 M CB -0.091 32.296 32.600 -0.356 0.000 1.368 15 M HN 0.012 nan 8.290 nan 0.000 0.416 16 K N 0.106 120.362 120.400 -0.240 0.000 2.113 16 K HA -0.261 4.059 4.320 -0.001 0.000 0.208 16 K C 1.998 178.487 176.600 -0.186 0.000 1.047 16 K CA 1.699 57.850 56.287 -0.226 0.000 0.928 16 K CB -0.030 32.253 32.500 -0.362 0.000 0.716 16 K HN 0.114 nan 8.250 nan 0.000 0.446 17 K N -0.151 120.128 120.400 -0.202 0.000 2.062 17 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 17 K C 1.509 177.919 176.600 -0.317 0.000 1.051 17 K CA 1.691 57.804 56.287 -0.291 0.000 0.941 17 K CB -0.013 32.250 32.500 -0.395 0.000 0.719 17 K HN 0.273 nan 8.250 nan 0.000 0.440 18 H N -1.960 117.114 119.070 0.008 0.000 2.582 18 H HA 0.287 4.843 4.556 0.000 0.000 0.269 18 H C -0.038 175.354 175.328 0.106 0.000 0.962 18 H CA 0.476 56.585 56.048 0.103 0.000 1.230 18 H CB 0.726 30.634 29.762 0.244 0.000 1.445 18 H HN -0.044 nan 8.280 nan 0.000 0.528 19 S N 1.300 117.046 115.700 0.077 0.000 2.457 19 S HA 0.120 4.589 4.470 -0.001 0.000 0.216 19 S C 0.954 175.541 174.600 -0.022 0.000 1.392 19 S CA -0.602 57.624 58.200 0.043 0.000 1.102 19 S CB -0.135 63.003 63.200 -0.104 0.000 1.114 19 S HN 0.174 nan 8.310 nan 0.000 0.484 20 K N 1.383 121.774 120.400 -0.014 0.000 2.063 20 K HA -0.060 4.259 4.320 -0.001 0.000 0.208 20 K C 1.957 178.521 176.600 -0.060 0.000 1.048 20 K CA 1.312 57.583 56.287 -0.026 0.000 0.928 20 K CB -0.539 31.955 32.500 -0.009 0.000 0.713 20 K HN 0.458 nan 8.250 nan 0.000 0.442 21 S N 0.111 115.702 115.700 -0.182 0.000 2.368 21 S HA -0.032 4.437 4.470 -0.001 0.000 0.224 21 S C 1.489 175.854 174.600 -0.392 0.000 1.029 21 S CA 1.132 59.081 58.200 -0.419 0.000 0.988 21 S CB -0.085 62.625 63.200 -0.817 0.000 0.838 21 S HN 0.206 nan 8.310 nan 0.000 0.462 22 F N -0.096 119.884 119.950 0.051 0.000 2.746 22 F HA 0.378 4.905 4.527 0.001 0.000 0.313 22 F C 2.251 178.056 175.800 0.008 0.000 1.095 22 F CA -0.352 57.656 58.000 0.014 0.000 1.224 22 F CB -0.798 38.185 39.000 -0.029 0.000 1.060 22 F HN 0.084 nan 8.300 nan 0.000 0.584 23 S N 0.115 115.894 115.700 0.132 0.000 2.359 23 S HA -0.318 4.152 4.470 -0.001 0.000 0.224 23 S C 2.187 176.876 174.600 0.148 0.000 1.035 23 S CA 1.782 60.039 58.200 0.095 0.000 1.018 23 S CB -0.669 62.544 63.200 0.022 0.000 0.876 23 S HN 0.466 nan 8.310 nan 0.000 0.448 24 Y N 1.968 122.286 120.300 0.028 0.000 2.114 24 Y HA -0.186 4.364 4.550 -0.001 0.000 0.282 24 Y C 2.408 178.288 175.900 -0.032 0.000 1.165 24 Y CA 1.734 59.835 58.100 0.002 0.000 1.148 24 Y CB -0.907 37.545 38.460 -0.013 0.000 0.972 24 Y HN 0.344 nan 8.280 nan 0.000 0.504 25 A N 0.368 123.255 122.820 0.112 0.000 1.877 25 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 25 A C 2.417 179.933 177.584 -0.113 0.000 1.186 25 A CA 1.925 53.948 52.037 -0.024 0.000 0.620 25 A CB -1.561 17.512 19.000 0.121 0.000 0.822 25 A HN 0.622 nan 8.150 nan 0.000 0.443 26 A N 0.034 122.844 122.820 -0.017 0.000 1.933 26 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 26 A C 1.573 179.112 177.584 -0.075 0.000 1.175 26 A CA 1.878 53.895 52.037 -0.034 0.000 0.628 26 A CB -0.567 18.482 19.000 0.082 0.000 0.814 26 A HN 0.450 nan 8.150 nan 0.000 0.444 27 D N -0.401 119.989 120.400 -0.018 0.000 2.348 27 D HA -0.024 4.615 4.640 -0.001 0.000 0.216 27 D C 1.317 177.520 176.300 -0.163 0.000 0.970 27 D CA 0.288 54.277 54.000 -0.017 0.000 0.889 27 D CB -0.071 40.784 40.800 0.092 0.000 0.912 27 D HN 0.234 nan 8.370 nan 0.000 0.524 28 L N 0.321 121.384 121.223 -0.266 0.000 2.376 28 L HA 0.062 4.401 4.340 -0.001 0.000 0.219 28 L C 0.909 177.654 176.870 -0.208 0.000 1.133 28 L CA 0.553 55.215 54.840 -0.297 0.000 0.816 28 L CB -0.873 40.894 42.059 -0.488 0.000 0.933 28 L HN 0.053 nan 8.230 nan 0.000 0.449 29 L N 0.292 121.388 121.223 -0.211 0.000 2.473 29 L HA 0.107 4.446 4.340 -0.001 0.000 0.268 29 L C -1.703 175.045 176.870 -0.204 0.000 1.215 29 L CA -1.626 53.092 54.840 -0.203 0.000 0.823 29 L CB -0.275 41.641 42.059 -0.239 0.000 1.099 29 L HN -0.038 nan 8.230 nan 0.000 0.483 30 P HA -0.022 nan 4.420 nan 0.000 0.269 30 P C 0.261 177.419 177.300 -0.237 0.000 1.215 30 P CA -0.212 62.786 63.100 -0.171 0.000 0.780 30 P CB 0.581 32.199 31.700 -0.138 0.000 0.898 31 E N 1.823 121.889 120.200 -0.224 0.000 2.136 31 E HA -0.332 4.017 4.350 -0.001 0.000 0.208 31 E C 0.934 177.316 176.600 -0.364 0.000 1.035 31 E CA 2.366 58.597 56.400 -0.282 0.000 0.838 31 E CB -0.554 29.028 29.700 -0.197 0.000 0.748 31 E HN 0.362 nan 8.360 nan 0.000 0.459 32 D N -0.594 119.633 120.400 -0.288 0.000 2.162 32 D HA -0.073 4.567 4.640 -0.001 0.000 0.203 32 D C 2.051 178.177 176.300 -0.290 0.000 0.967 32 D CA 0.957 54.783 54.000 -0.290 0.000 0.840 32 D CB -0.247 40.424 40.800 -0.214 0.000 0.972 32 D HN 0.389 nan 8.370 nan 0.000 0.482 33 Q N 0.229 119.871 119.800 -0.263 0.000 2.079 33 Q HA -0.063 4.276 4.340 -0.001 0.000 0.200 33 Q C 2.222 178.010 176.000 -0.354 0.000 0.974 33 Q CA 0.813 56.469 55.803 -0.246 0.000 0.840 33 Q CB 0.097 28.715 28.738 -0.199 0.000 0.898 33 Q HN 0.122 nan 8.270 nan 0.000 0.430 34 R N 1.096 121.300 120.500 -0.494 0.000 2.094 34 R HA -0.201 4.138 4.340 -0.001 0.000 0.239 34 R C 1.970 177.527 176.300 -1.237 0.000 1.137 34 R CA 1.844 57.451 56.100 -0.823 0.000 0.943 34 R CB 0.054 29.833 30.300 -0.868 0.000 0.850 34 R HN 0.079 nan 8.270 nan 0.000 0.433 35 K N -0.445 119.333 120.400 -1.037 0.000 2.057 35 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 35 K C 2.105 178.623 176.600 -0.137 0.000 1.049 35 K CA 1.392 57.219 56.287 -0.766 0.000 0.931 35 K CB -0.151 31.790 32.500 -0.931 0.000 0.714 35 K HN 0.243 nan 8.250 nan 0.000 0.440 36 A N 1.022 123.757 122.820 -0.142 0.000 1.877 36 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 36 A C 2.386 180.029 177.584 0.098 0.000 1.186 36 A CA 1.445 53.536 52.037 0.089 0.000 0.620 36 A CB -0.757 18.252 19.000 0.015 0.000 0.822 36 A HN 0.069 nan 8.150 nan 0.000 0.443 37 V N -1.275 118.615 119.914 -0.040 0.000 2.332 37 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 37 V C 2.453 178.688 176.094 0.236 0.000 1.055 37 V CA 1.892 64.210 62.300 0.030 0.000 1.038 37 V CB -1.033 30.739 31.823 -0.084 0.000 0.651 37 V HN 0.769 nan 8.190 nan 0.000 0.450 38 W N 0.165 121.547 121.300 0.137 0.000 2.318 38 W HA -0.200 4.459 4.660 -0.001 0.000 0.313 38 W C 2.729 179.380 176.519 0.221 0.000 1.221 38 W CA 1.634 59.089 57.345 0.183 0.000 1.266 38 W CB -1.621 27.954 29.460 0.193 0.000 1.150 38 W HN 0.323 nan 8.180 nan 0.000 0.496 39 A N 0.096 123.192 122.820 0.460 0.000 1.873 39 A HA -0.141 4.178 4.320 -0.001 0.000 0.215 39 A C 2.091 179.804 177.584 0.216 0.000 1.186 39 A CA 1.853 54.050 52.037 0.266 0.000 0.616 39 A CB -1.023 18.105 19.000 0.213 0.000 0.823 39 A HN 0.190 nan 8.150 nan 0.000 0.442 40 I N -2.014 118.702 120.570 0.243 0.000 2.127 40 I HA -0.306 3.864 4.170 -0.001 0.000 0.241 40 I C 2.461 178.711 176.117 0.220 0.000 1.075 40 I CA 2.018 63.465 61.300 0.245 0.000 1.334 40 I CB -0.481 37.627 38.000 0.181 0.000 1.040 40 I HN 0.538 nan 8.210 nan 0.000 0.405 41 Y N 1.491 121.877 120.300 0.143 0.000 2.114 41 Y HA -0.378 4.172 4.550 0.000 0.000 0.282 41 Y C 2.492 178.453 175.900 0.100 0.000 1.165 41 Y CA 1.880 60.053 58.100 0.121 0.000 1.148 41 Y CB -0.291 38.261 38.460 0.154 0.000 0.972 41 Y HN 0.163 nan 8.280 nan 0.000 0.504 42 A N -0.967 122.025 122.820 0.286 0.000 1.930 42 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 42 A C 2.297 179.898 177.584 0.028 0.000 1.175 42 A CA 1.739 53.875 52.037 0.165 0.000 0.627 42 A CB -1.230 17.860 19.000 0.149 0.000 0.815 42 A HN 0.340 nan 8.150 nan 0.000 0.443 43 V N -0.756 119.166 119.914 0.014 0.000 2.343 43 V HA -0.330 3.789 4.120 -0.001 0.000 0.247 43 V C 2.633 178.691 176.094 -0.060 0.000 1.051 43 V CA 2.117 64.374 62.300 -0.071 0.000 1.036 43 V CB -1.133 30.576 31.823 -0.190 0.000 0.654 43 V HN 0.711 nan 8.190 nan 0.000 0.451 44 C N -0.306 118.969 119.300 -0.042 0.000 2.446 44 C HA -0.083 4.376 4.460 -0.001 0.000 0.277 44 C C 2.943 177.793 174.990 -0.233 0.000 1.275 44 C CA 1.072 60.028 59.018 -0.103 0.000 1.727 44 C CB -0.958 26.697 27.740 -0.142 0.000 2.010 44 C HN 0.590 nan 8.230 nan 0.000 0.486 45 R N 1.896 122.165 120.500 -0.385 0.000 2.091 45 R HA -0.118 4.222 4.340 -0.001 0.000 0.238 45 R C 1.917 178.083 176.300 -0.224 0.000 1.136 45 R CA 1.807 57.684 56.100 -0.371 0.000 0.959 45 R CB -0.562 29.521 30.300 -0.361 0.000 0.856 45 R HN 0.269 nan 8.270 nan 0.000 0.437 46 K N 0.029 120.367 120.400 -0.103 0.000 2.147 46 K HA 0.037 4.356 4.320 -0.001 0.000 0.205 46 K C 1.880 178.473 176.600 -0.011 0.000 1.049 46 K CA 1.446 57.746 56.287 0.023 0.000 0.936 46 K CB -0.222 32.377 32.500 0.164 0.000 0.722 46 K HN 0.275 nan 8.250 nan 0.000 0.446 47 I N -0.146 120.394 120.570 -0.049 0.000 2.193 47 I HA -0.244 3.926 4.170 -0.001 0.000 0.240 47 I C 1.887 177.968 176.117 -0.061 0.000 1.084 47 I CA 1.585 62.868 61.300 -0.028 0.000 1.365 47 I CB -0.238 37.757 38.000 -0.008 0.000 1.064 47 I HN 0.184 nan 8.210 nan 0.000 0.410 48 D N 0.719 121.057 120.400 -0.103 0.000 2.178 48 D HA -0.214 4.425 4.640 -0.001 0.000 0.201 48 D C 1.550 177.749 176.300 -0.168 0.000 0.980 48 D CA 1.284 55.221 54.000 -0.105 0.000 0.842 48 D CB 0.098 40.834 40.800 -0.105 0.000 0.948 48 D HN 0.206 nan 8.370 nan 0.000 0.472 49 D N -1.037 119.186 120.400 -0.295 0.000 2.289 49 D HA -0.059 4.581 4.640 -0.001 0.000 0.207 49 D C 2.183 178.040 176.300 -0.737 0.000 0.966 49 D CA 0.768 54.453 54.000 -0.525 0.000 0.868 49 D CB -0.228 40.142 40.800 -0.716 0.000 0.943 49 D HN 0.245 nan 8.370 nan 0.000 0.514 50 S N 0.421 115.845 115.700 -0.460 0.000 2.368 50 S HA -0.232 4.237 4.470 -0.001 0.000 0.226 50 S C 2.004 176.542 174.600 -0.104 0.000 1.044 50 S CA 1.119 59.202 58.200 -0.196 0.000 1.062 50 S CB -0.603 62.684 63.200 0.144 0.000 0.931 50 S HN 0.278 nan 8.310 nan 0.000 0.440 51 I N 1.638 122.165 120.570 -0.072 0.000 2.499 51 I HA 0.040 4.209 4.170 -0.001 0.000 0.243 51 I C 2.598 178.680 176.117 -0.059 0.000 1.085 51 I CA 1.096 62.377 61.300 -0.032 0.000 1.422 51 I CB -0.558 37.427 38.000 -0.025 0.000 1.165 51 I HN 0.231 nan 8.210 nan 0.000 0.440 52 D N 0.870 121.221 120.400 -0.082 0.000 2.149 52 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 52 D C 1.908 178.174 176.300 -0.057 0.000 1.001 52 D CA 1.731 55.689 54.000 -0.069 0.000 0.849 52 D CB 0.171 40.932 40.800 -0.064 0.000 0.939 52 D HN 0.119 nan 8.370 nan 0.000 0.449 53 V N -0.861 118.994 119.914 -0.099 0.000 2.599 53 V HA -0.061 4.058 4.120 -0.001 0.000 0.237 53 V C 1.679 177.852 176.094 0.131 0.000 1.081 53 V CA 0.707 63.002 62.300 -0.008 0.000 1.107 53 V CB -0.618 31.196 31.823 -0.016 0.000 0.808 53 V HN 0.136 nan 8.190 nan 0.000 0.486 54 Y N 1.332 121.605 120.300 -0.045 0.000 2.544 54 Y HA 0.390 4.939 4.550 -0.002 0.000 0.286 54 Y C 2.077 177.951 175.900 -0.044 0.000 1.141 54 Y CA -0.260 57.797 58.100 -0.071 0.000 1.299 54 Y CB -1.275 37.093 38.460 -0.155 0.000 1.030 54 Y HN 0.365 nan 8.280 nan 0.000 0.543 55 G N 1.022 109.873 108.800 0.086 0.000 2.305 55 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.287 55 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.287 55 G C -0.380 174.566 174.900 0.075 0.000 1.036 55 G CA 0.649 45.781 45.100 0.052 0.000 0.887 55 G HN 0.373 nan 8.290 nan 0.000 0.505 56 D N -0.478 119.988 120.400 0.110 0.000 2.454 56 D HA 0.403 5.042 4.640 -0.001 0.000 0.247 56 D C 1.472 177.881 176.300 0.181 0.000 1.129 56 D CA -0.454 53.636 54.000 0.150 0.000 0.877 56 D CB 0.754 41.663 40.800 0.182 0.000 1.082 56 D HN 0.222 nan 8.370 nan 0.000 0.537 57 I N 2.700 123.361 120.570 0.152 0.000 2.286 57 I HA -0.122 4.047 4.170 -0.001 0.000 0.245 57 I C 1.651 177.872 176.117 0.174 0.000 1.104 57 I CA 1.175 62.577 61.300 0.170 0.000 1.397 57 I CB 0.119 38.225 38.000 0.178 0.000 1.072 57 I HN 0.197 nan 8.210 nan 0.000 0.417 58 Q N 0.325 120.222 119.800 0.161 0.000 2.135 58 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 58 Q C 2.144 178.243 176.000 0.165 0.000 0.981 58 Q CA 1.911 57.798 55.803 0.139 0.000 0.856 58 Q CB -0.752 28.059 28.738 0.122 0.000 0.902 58 Q HN 0.694 nan 8.270 nan 0.000 0.425 59 F N 0.336 120.334 119.950 0.079 0.000 2.216 59 F HA -0.211 4.316 4.527 -0.001 0.000 0.300 59 F C 1.915 177.757 175.800 0.070 0.000 1.085 59 F CA 0.802 58.854 58.000 0.087 0.000 1.326 59 F CB -0.114 38.967 39.000 0.135 0.000 1.027 59 F HN 0.139 nan 8.300 nan 0.000 0.497 60 L N 0.715 122.031 121.223 0.155 0.000 2.056 60 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 60 L C 1.757 178.624 176.870 -0.005 0.000 1.078 60 L CA 2.115 56.992 54.840 0.062 0.000 0.749 60 L CB -1.090 41.047 42.059 0.130 0.000 0.901 60 L HN 0.124 nan 8.230 nan 0.000 0.433 61 N N -1.260 117.448 118.700 0.013 0.000 2.223 61 N HA -0.194 4.545 4.740 -0.001 0.000 0.185 61 N C 1.733 177.206 175.510 -0.061 0.000 1.016 61 N CA 1.137 54.174 53.050 -0.021 0.000 0.863 61 N CB -0.158 38.324 38.487 -0.008 0.000 0.983 61 N HN 0.504 nan 8.380 nan 0.000 0.429 62 Q N 0.537 120.280 119.800 -0.095 0.000 2.079 62 Q HA -0.032 4.308 4.340 -0.001 0.000 0.200 62 Q C 1.982 177.859 176.000 -0.205 0.000 0.974 62 Q CA 0.895 56.612 55.803 -0.144 0.000 0.840 62 Q CB -0.001 28.632 28.738 -0.175 0.000 0.898 62 Q HN 0.471 nan 8.270 nan 0.000 0.430 63 I N 0.727 121.120 120.570 -0.295 0.000 2.226 63 I HA -0.302 3.868 4.170 -0.001 0.000 0.245 63 I C 2.492 178.529 176.117 -0.133 0.000 1.100 63 I CA 1.152 62.293 61.300 -0.265 0.000 1.374 63 I CB -0.306 37.535 38.000 -0.264 0.000 1.057 63 I HN 0.167 nan 8.210 nan 0.000 0.413 64 K N 1.179 121.538 120.400 -0.069 0.000 2.032 64 K HA -0.221 4.098 4.320 -0.001 0.000 0.209 64 K C 1.991 178.576 176.600 -0.025 0.000 1.048 64 K CA 1.664 57.951 56.287 -0.000 0.000 0.927 64 K CB -0.006 32.485 32.500 -0.016 0.000 0.712 64 K HN 0.335 nan 8.250 nan 0.000 0.441 65 E N 0.295 120.460 120.200 -0.058 0.000 2.106 65 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 65 E C 1.693 178.269 176.600 -0.040 0.000 0.984 65 E CA 1.168 57.534 56.400 -0.057 0.000 0.806 65 E CB -0.012 29.657 29.700 -0.051 0.000 0.750 65 E HN 0.368 nan 8.360 nan 0.000 0.458 66 D N 0.829 121.218 120.400 -0.019 0.000 2.117 66 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 66 D C 2.010 178.316 176.300 0.009 0.000 0.987 66 D CA 0.907 54.946 54.000 0.064 0.000 0.829 66 D CB -0.191 40.617 40.800 0.014 0.000 0.961 66 D HN 0.213 nan 8.370 nan 0.000 0.460 67 I N 0.769 121.319 120.570 -0.034 0.000 2.252 67 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 67 I C 2.469 178.598 176.117 0.020 0.000 1.102 67 I CA 0.961 62.268 61.300 0.011 0.000 1.385 67 I CB -0.278 37.745 38.000 0.039 0.000 1.064 67 I HN -0.020 nan 8.210 nan 0.000 0.414 68 Q N 0.321 120.136 119.800 0.025 0.000 2.096 68 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 68 Q C 2.467 178.374 176.000 -0.154 0.000 0.982 68 Q CA 1.858 57.621 55.803 -0.068 0.000 0.850 68 Q CB -0.168 28.500 28.738 -0.116 0.000 0.901 68 Q HN 0.419 nan 8.270 nan 0.000 0.422 69 S N 0.865 116.468 115.700 -0.162 0.000 2.359 69 S HA -0.158 4.312 4.470 -0.001 0.000 0.224 69 S C 1.948 176.382 174.600 -0.278 0.000 1.035 69 S CA 1.123 59.147 58.200 -0.295 0.000 1.018 69 S CB -0.257 62.584 63.200 -0.598 0.000 0.876 69 S HN 0.291 nan 8.310 nan 0.000 0.448 70 I N 1.272 121.744 120.570 -0.163 0.000 2.286 70 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 70 I C 2.662 178.686 176.117 -0.154 0.000 1.115 70 I CA 1.364 62.669 61.300 0.009 0.000 1.392 70 I CB -0.335 37.749 38.000 0.139 0.000 1.065 70 I HN 0.393 nan 8.210 nan 0.000 0.418 71 E N 1.353 121.245 120.200 -0.513 0.000 2.047 71 E HA -0.297 4.052 4.350 -0.001 0.000 0.191 71 E C 2.147 178.496 176.600 -0.419 0.000 0.987 71 E CA 1.437 57.285 56.400 -0.921 0.000 0.799 71 E CB 0.109 29.069 29.700 -1.233 0.000 0.752 71 E HN 0.233 nan 8.360 nan 0.000 0.449 72 K N -0.661 119.532 120.400 -0.345 0.000 2.076 72 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 72 K C -0.022 176.254 176.600 -0.541 0.000 1.051 72 K CA 1.058 57.071 56.287 -0.457 0.000 0.949 72 K CB 0.110 32.305 32.500 -0.509 0.000 0.726 72 K HN 0.115 nan 8.250 nan 0.000 0.443 73 Y N 0.388 120.715 120.300 0.046 0.000 2.562 73 Y HA 0.301 4.850 4.550 -0.001 0.000 0.363 73 Y C -2.089 173.914 175.900 0.173 0.000 0.991 73 Y CA -2.549 55.636 58.100 0.142 0.000 1.121 73 Y CB 1.268 39.853 38.460 0.208 0.000 1.159 73 Y HN 0.137 nan 8.280 nan 0.000 0.651 74 P HA -0.174 nan 4.420 nan 0.000 0.226 74 P C 0.313 177.424 177.300 -0.314 0.000 1.146 74 P CA 1.695 64.739 63.100 -0.093 0.000 0.773 74 P CB 0.167 31.710 31.700 -0.262 0.000 0.772 75 Y N -1.383 118.999 120.300 0.137 0.000 2.445 75 Y HA 0.208 4.757 4.550 -0.001 0.000 0.247 75 Y C 1.178 177.087 175.900 0.015 0.000 1.129 75 Y CA -0.352 57.791 58.100 0.072 0.000 1.251 75 Y CB 0.090 38.586 38.460 0.060 0.000 1.176 75 Y HN -0.156 nan 8.280 nan 0.000 0.522 76 E N -0.008 120.210 120.200 0.030 0.000 2.349 76 E HA 0.028 4.377 4.350 -0.001 0.000 0.262 76 E C -1.130 175.240 176.600 -0.384 0.000 1.088 76 E CA -0.752 55.542 56.400 -0.177 0.000 0.899 76 E CB 0.436 29.956 29.700 -0.301 0.000 1.044 76 E HN 0.140 nan 8.360 nan 0.000 0.420 77 Y N 2.493 122.572 120.300 -0.368 0.000 2.402 77 Y HA 0.062 4.611 4.550 -0.001 0.000 0.333 77 Y C -0.160 175.399 175.900 -0.569 0.000 1.076 77 Y CA 0.257 58.133 58.100 -0.374 0.000 1.299 77 Y CB 0.279 38.623 38.460 -0.194 0.000 1.197 77 Y HN 0.314 nan 8.280 nan 0.000 0.517 78 H N 4.916 123.377 119.070 -1.016 0.000 2.469 78 H HA 0.204 4.759 4.556 -0.001 0.000 0.342 78 H C -0.664 173.940 175.328 -1.205 0.000 1.115 78 H CA -0.777 54.667 56.048 -1.008 0.000 1.204 78 H CB 0.983 29.915 29.762 -1.384 0.000 1.492 78 H HN 0.700 nan 8.280 nan 0.000 0.499 79 H N 2.767 121.561 119.070 -0.460 0.000 3.045 79 H HA 0.085 4.641 4.556 -0.001 0.000 0.254 79 H C -0.196 175.020 175.328 -0.186 0.000 1.747 79 H CA -0.263 55.636 56.048 -0.248 0.000 1.444 79 H CB -1.168 28.563 29.762 -0.051 0.000 1.778 79 H HN 0.289 nan 8.280 nan 0.000 0.544 80 F N 1.043 120.960 119.950 -0.055 0.000 2.623 80 F HA -0.109 4.418 4.527 -0.001 0.000 0.383 80 F C 1.625 177.409 175.800 -0.027 0.000 1.077 80 F CA 0.470 58.434 58.000 -0.059 0.000 1.268 80 F CB 0.619 39.562 39.000 -0.095 0.000 1.053 80 F HN 0.538 nan 8.300 nan 0.000 0.571 81 Q N 1.400 121.294 119.800 0.157 0.000 2.354 81 Q HA -0.032 4.308 4.340 -0.001 0.000 0.203 81 Q C 1.829 177.847 176.000 0.030 0.000 0.933 81 Q CA 0.974 56.823 55.803 0.077 0.000 0.901 81 Q CB 0.116 28.874 28.738 0.034 0.000 1.007 81 Q HN 0.800 nan 8.270 nan 0.000 0.495 82 S N 0.393 116.057 115.700 -0.060 0.000 2.356 82 S HA 0.009 4.479 4.470 -0.001 0.000 0.179 82 S C 0.517 175.166 174.600 0.081 0.000 0.940 82 S CA 0.079 58.136 58.200 -0.238 0.000 0.955 82 S CB -0.034 62.727 63.200 -0.733 0.000 0.861 82 S HN 0.122 nan 8.310 nan 0.000 0.527 83 D N 0.199 120.624 120.400 0.042 0.000 2.471 83 D HA 0.352 4.992 4.640 -0.001 0.000 0.245 83 D C 0.676 176.968 176.300 -0.013 0.000 1.116 83 D CA -0.502 53.570 54.000 0.119 0.000 0.853 83 D CB 1.680 42.626 40.800 0.243 0.000 1.123 83 D HN 0.348 nan 8.370 nan 0.000 0.540 84 R N 3.332 123.834 120.500 0.004 0.000 2.081 84 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 84 R C 1.714 177.974 176.300 -0.067 0.000 1.131 84 R CA 1.186 57.297 56.100 0.019 0.000 0.960 84 R CB 0.267 30.608 30.300 0.069 0.000 0.856 84 R HN 0.372 nan 8.270 nan 0.000 0.436 85 R N -0.039 120.397 120.500 -0.106 0.000 2.092 85 R HA -0.061 4.278 4.340 -0.001 0.000 0.231 85 R C 2.337 178.597 176.300 -0.068 0.000 1.119 85 R CA 1.563 57.596 56.100 -0.110 0.000 0.970 85 R CB -0.249 29.898 30.300 -0.254 0.000 0.864 85 R HN 0.299 nan 8.270 nan 0.000 0.440 86 I N 0.179 120.744 120.570 -0.009 0.000 2.202 86 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 86 I C 2.296 178.268 176.117 -0.241 0.000 1.091 86 I CA 0.973 62.246 61.300 -0.045 0.000 1.368 86 I CB -0.126 37.894 38.000 0.034 0.000 1.058 86 I HN 0.148 nan 8.210 nan 0.000 0.410 87 M N -0.307 119.044 119.600 -0.414 0.000 2.175 87 M HA -0.153 4.327 4.480 -0.001 0.000 0.264 87 M C 2.363 178.236 176.300 -0.711 0.000 1.063 87 M CA 1.654 56.467 55.300 -0.812 0.000 1.119 87 M CB -0.744 30.939 32.600 -1.529 0.000 1.377 87 M HN 0.236 nan 8.290 nan 0.000 0.415 88 M N -0.373 118.984 119.600 -0.405 0.000 2.117 88 M HA -0.110 4.369 4.480 -0.001 0.000 0.262 88 M C 2.377 178.622 176.300 -0.092 0.000 1.065 88 M CA 1.706 56.968 55.300 -0.063 0.000 1.114 88 M CB -1.377 31.246 32.600 0.039 0.000 1.361 88 M HN 0.277 nan 8.290 nan 0.000 0.408 89 A N 0.494 123.147 122.820 -0.278 0.000 1.883 89 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 89 A C 2.202 179.678 177.584 -0.180 0.000 1.186 89 A CA 1.592 53.294 52.037 -0.558 0.000 0.624 89 A CB -1.028 17.388 19.000 -0.973 0.000 0.822 89 A HN 0.426 nan 8.150 nan 0.000 0.444 90 L N -0.096 121.039 121.223 -0.147 0.000 2.042 90 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 90 L C 2.522 179.419 176.870 0.046 0.000 1.076 90 L CA 2.730 57.547 54.840 -0.038 0.000 0.749 90 L CB -0.822 41.154 42.059 -0.137 0.000 0.893 90 L HN 0.631 nan 8.230 nan 0.000 0.432 91 Q N -1.577 118.242 119.800 0.032 0.000 2.084 91 Q HA -0.287 4.052 4.340 -0.001 0.000 0.202 91 Q C 2.352 178.424 176.000 0.121 0.000 0.978 91 Q CA 1.785 57.657 55.803 0.114 0.000 0.844 91 Q CB -0.380 28.482 28.738 0.207 0.000 0.898 91 Q HN 0.714 nan 8.270 nan 0.000 0.426 92 H N -0.487 118.649 119.070 0.109 0.000 2.319 92 H HA -0.126 4.429 4.556 -0.001 0.000 0.299 92 H C 2.029 177.514 175.328 0.262 0.000 1.092 92 H CA 1.841 58.016 56.048 0.213 0.000 1.302 92 H CB 0.144 30.142 29.762 0.394 0.000 1.373 92 H HN 0.200 nan 8.280 nan 0.000 0.497 93 V N 1.196 121.337 119.914 0.378 0.000 2.287 93 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 93 V C 2.946 179.110 176.094 0.118 0.000 1.053 93 V CA 1.735 64.207 62.300 0.285 0.000 1.027 93 V CB -1.127 30.852 31.823 0.261 0.000 0.646 93 V HN 0.563 nan 8.190 nan 0.000 0.447 94 A N -1.099 121.762 122.820 0.069 0.000 2.121 94 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 94 A C 2.100 179.649 177.584 -0.060 0.000 1.154 94 A CA 1.400 53.457 52.037 0.034 0.000 0.679 94 A CB -0.418 18.667 19.000 0.142 0.000 0.795 94 A HN 0.666 nan 8.150 nan 0.000 0.458 95 Q N -1.695 117.974 119.800 -0.218 0.000 2.435 95 Q HA -0.085 4.254 4.340 -0.001 0.000 0.207 95 Q C 1.030 176.805 176.000 -0.374 0.000 0.956 95 Q CA 1.246 56.814 55.803 -0.391 0.000 0.917 95 Q CB -0.030 28.348 28.738 -0.601 0.000 0.997 95 Q HN 0.945 nan 8.270 nan 0.000 0.497 96 H N -1.323 117.735 119.070 -0.019 0.000 3.017 96 H HA 0.193 4.748 4.556 -0.001 0.000 0.255 96 H C -0.240 175.090 175.328 0.003 0.000 0.990 96 H CA -0.115 55.928 56.048 -0.009 0.000 1.205 96 H CB 0.845 30.583 29.762 -0.040 0.000 1.460 96 H HN -0.177 nan 8.280 nan 0.000 0.478 97 K N 1.220 121.680 120.400 0.099 0.000 2.395 97 K HA 0.254 4.573 4.320 -0.001 0.000 0.247 97 K C -0.837 175.777 176.600 0.024 0.000 0.973 97 K CA -0.829 55.489 56.287 0.051 0.000 0.828 97 K CB 1.957 34.477 32.500 0.034 0.000 1.272 97 K HN 0.242 nan 8.250 nan 0.000 0.439 98 N N 0.769 119.478 118.700 0.015 0.000 2.426 98 N HA 0.419 5.158 4.740 -0.001 0.000 0.275 98 N C -0.876 174.591 175.510 -0.072 0.000 1.019 98 N CA -0.447 52.606 53.050 0.005 0.000 0.941 98 N CB 0.726 39.241 38.487 0.046 0.000 1.123 98 N HN 0.447 nan 8.380 nan 0.000 0.486 99 I N 1.628 122.060 120.570 -0.230 0.000 2.412 99 I HA 0.378 4.547 4.170 -0.001 0.000 0.296 99 I C 0.117 175.903 176.117 -0.552 0.000 0.987 99 I CA -1.255 59.774 61.300 -0.451 0.000 1.180 99 I CB 1.840 39.441 38.000 -0.665 0.000 1.340 99 I HN 0.780 nan 8.210 nan 0.000 0.455 100 A N 6.093 128.696 122.820 -0.363 0.000 2.915 100 A HA 0.267 4.587 4.320 -0.001 0.000 0.292 100 A C 0.721 178.109 177.584 -0.326 0.000 1.632 100 A CA -0.165 51.723 52.037 -0.248 0.000 1.337 100 A CB -0.828 18.073 19.000 -0.165 0.000 1.111 100 A HN 0.722 nan 8.150 nan 0.000 0.569 101 F N 0.757 120.629 119.950 -0.130 0.000 2.192 101 F HA -0.248 4.279 4.527 -0.001 0.000 0.301 101 F C 2.472 177.882 175.800 -0.650 0.000 1.079 101 F CA 1.977 59.805 58.000 -0.287 0.000 1.303 101 F CB -0.269 38.608 39.000 -0.205 0.000 1.024 101 F HN 0.603 nan 8.300 nan 0.000 0.494 102 Q N 0.313 120.033 119.800 -0.134 0.000 2.226 102 Q HA -0.128 4.212 4.340 -0.001 0.000 0.204 102 Q C 2.035 177.990 176.000 -0.074 0.000 0.975 102 Q CA 1.815 57.606 55.803 -0.019 0.000 0.866 102 Q CB -0.408 28.398 28.738 0.112 0.000 0.915 102 Q HN 0.261 nan 8.270 nan 0.000 0.440 103 S N -0.576 115.017 115.700 -0.179 0.000 2.387 103 S HA -0.013 4.456 4.470 -0.001 0.000 0.226 103 S C 1.247 175.697 174.600 -0.250 0.000 1.026 103 S CA 0.711 58.781 58.200 -0.217 0.000 0.972 103 S CB -0.281 62.748 63.200 -0.285 0.000 0.814 103 S HN 0.393 nan 8.310 nan 0.000 0.477 104 F N 0.965 120.765 119.950 -0.251 0.000 2.146 104 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 104 F C 2.024 177.773 175.800 -0.085 0.000 1.096 104 F CA 0.670 58.550 58.000 -0.201 0.000 1.275 104 F CB -0.961 37.904 39.000 -0.225 0.000 1.008 104 F HN 0.218 nan 8.300 nan 0.000 0.480 105 Y N -0.100 120.334 120.300 0.224 0.000 2.224 105 Y HA -0.183 4.366 4.550 -0.001 0.000 0.289 105 Y C 2.226 178.182 175.900 0.093 0.000 1.146 105 Y CA 0.641 58.822 58.100 0.135 0.000 1.182 105 Y CB -1.654 36.872 38.460 0.111 0.000 0.983 105 Y HN 0.056 nan 8.280 nan 0.000 0.524 106 N N 0.140 118.948 118.700 0.180 0.000 2.166 106 N HA -0.139 4.600 4.740 -0.001 0.000 0.186 106 N C 1.932 177.475 175.510 0.054 0.000 1.019 106 N CA 1.055 54.172 53.050 0.112 0.000 0.856 106 N CB -0.652 37.868 38.487 0.055 0.000 0.993 106 N HN 0.327 nan 8.380 nan 0.000 0.426 107 L N 0.968 122.200 121.223 0.014 0.000 2.093 107 L HA 0.067 4.407 4.340 -0.001 0.000 0.208 107 L C 1.878 178.791 176.870 0.073 0.000 1.085 107 L CA 1.148 55.984 54.840 -0.007 0.000 0.755 107 L CB -0.387 41.660 42.059 -0.020 0.000 0.904 107 L HN 0.060 nan 8.230 nan 0.000 0.435 108 I N -0.326 120.324 120.570 0.134 0.000 2.252 108 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 108 I C 1.882 178.098 176.117 0.167 0.000 1.102 108 I CA 1.281 62.670 61.300 0.148 0.000 1.385 108 I CB -0.453 37.650 38.000 0.172 0.000 1.064 108 I HN 0.246 nan 8.210 nan 0.000 0.414 109 D N 0.254 120.754 120.400 0.167 0.000 2.144 109 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 109 D C 2.220 178.653 176.300 0.221 0.000 0.984 109 D CA 1.468 55.581 54.000 0.188 0.000 0.834 109 D CB -0.391 40.506 40.800 0.163 0.000 0.955 109 D HN 0.235 nan 8.370 nan 0.000 0.465 110 T N 0.057 114.714 114.554 0.173 0.000 2.777 110 T HA -0.077 4.273 4.350 -0.001 0.000 0.266 110 T C 2.215 177.032 174.700 0.195 0.000 1.040 110 T CA 0.655 62.867 62.100 0.186 0.000 1.141 110 T CB -0.347 68.580 68.868 0.099 0.000 0.868 110 T HN -0.028 nan 8.240 nan 0.000 0.444 111 V N 0.573 120.575 119.914 0.148 0.000 2.343 111 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 111 V C 2.014 178.168 176.094 0.099 0.000 1.051 111 V CA 1.599 63.972 62.300 0.121 0.000 1.036 111 V CB -0.739 31.132 31.823 0.081 0.000 0.654 111 V HN 0.481 nan 8.190 nan 0.000 0.451 112 Y N 1.414 121.738 120.300 0.040 0.000 2.053 112 Y HA -0.314 4.235 4.550 -0.001 0.000 0.277 112 Y C 2.533 178.369 175.900 -0.107 0.000 1.159 112 Y CA 2.150 60.249 58.100 -0.002 0.000 1.125 112 Y CB -0.254 38.230 38.460 0.040 0.000 0.969 112 Y HN 0.145 nan 8.280 nan 0.000 0.492 113 K N -0.474 119.957 120.400 0.052 0.000 2.280 113 K HA -0.185 4.134 4.320 -0.001 0.000 0.202 113 K C 0.947 177.443 176.600 -0.172 0.000 1.047 113 K CA 1.332 57.579 56.287 -0.066 0.000 0.942 113 K CB -0.230 32.418 32.500 0.248 0.000 0.739 113 K HN 0.265 nan 8.250 nan 0.000 0.457 114 D N 0.522 120.903 120.400 -0.031 0.000 2.395 114 D HA -0.017 4.622 4.640 -0.001 0.000 0.250 114 D C 1.134 177.404 176.300 -0.050 0.000 1.203 114 D CA 0.374 54.426 54.000 0.087 0.000 0.872 114 D CB 0.295 41.247 40.800 0.253 0.000 0.941 114 D HN 0.181 nan 8.370 nan 0.000 0.504 115 Q N -1.266 118.365 119.800 -0.281 0.000 2.525 115 Q HA 0.014 4.353 4.340 -0.001 0.000 0.203 115 Q C 0.381 176.273 176.000 -0.180 0.000 0.947 115 Q CA 0.047 55.678 55.803 -0.287 0.000 0.881 115 Q CB 0.201 28.641 28.738 -0.497 0.000 1.049 115 Q HN 0.519 nan 8.270 nan 0.000 0.600 116 H N -0.356 118.666 119.070 -0.080 0.000 4.154 116 H HA 0.109 4.664 4.556 -0.001 0.000 0.224 116 H C -0.551 174.767 175.328 -0.017 0.000 1.227 116 H CA -0.346 55.679 56.048 -0.038 0.000 1.274 116 H CB -1.661 28.078 29.762 -0.039 0.000 1.426 116 H HN 0.047 nan 8.280 nan 0.000 0.788 117 F N 2.398 122.289 119.950 -0.098 0.000 2.612 117 F HA 0.079 4.605 4.527 -0.000 0.000 0.389 117 F C -0.203 175.499 175.800 -0.164 0.000 1.055 117 F CA 0.221 58.124 58.000 -0.162 0.000 1.232 117 F CB 0.530 39.390 39.000 -0.233 0.000 1.044 117 F HN 0.263 nan 8.300 nan 0.000 0.560 118 T N 7.596 121.556 114.554 -0.989 0.000 2.879 118 T HA 0.344 4.694 4.350 -0.001 0.000 0.290 118 T C -0.035 173.909 174.700 -1.260 0.000 0.993 118 T CA -0.830 60.789 62.100 -0.801 0.000 0.975 118 T CB 1.267 69.916 68.868 -0.366 0.000 0.981 118 T HN 0.578 nan 8.240 nan 0.000 0.439 119 M N 2.918 121.948 119.600 -0.950 0.000 2.248 119 M HA 0.135 4.615 4.480 -0.001 0.000 0.343 119 M C -0.466 175.500 176.300 -0.555 0.000 1.243 119 M CA 0.302 55.141 55.300 -0.769 0.000 1.025 119 M CB -0.031 32.401 32.600 -0.280 0.000 1.759 119 M HN 0.503 nan 8.290 nan 0.000 0.452 120 F N 2.247 122.071 119.950 -0.210 0.000 2.538 120 F HA 0.045 4.571 4.527 -0.001 0.000 0.371 120 F C 1.532 177.305 175.800 -0.045 0.000 1.087 120 F CA -0.171 57.768 58.000 -0.102 0.000 1.250 120 F CB -0.069 38.902 39.000 -0.047 0.000 1.110 120 F HN 0.562 nan 8.300 nan 0.000 0.570 121 E N 0.507 120.789 120.200 0.137 0.000 2.112 121 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 121 E C 0.849 177.508 176.600 0.097 0.000 0.979 121 E CA 0.903 57.353 56.400 0.085 0.000 0.814 121 E CB 0.059 29.791 29.700 0.053 0.000 0.762 121 E HN 0.562 nan 8.360 nan 0.000 0.460 122 T N -0.197 114.418 114.554 0.102 0.000 2.916 122 T HA 0.168 4.518 4.350 -0.001 0.000 0.292 122 T C 0.102 174.802 174.700 0.001 0.000 1.055 122 T CA -0.771 61.363 62.100 0.056 0.000 1.009 122 T CB 1.543 70.436 68.868 0.043 0.000 1.118 122 T HN -0.288 nan 8.240 nan 0.000 0.497 123 D N 1.823 122.191 120.400 -0.054 0.000 2.178 123 D HA -0.015 4.624 4.640 -0.001 0.000 0.201 123 D C 2.062 178.077 176.300 -0.475 0.000 0.980 123 D CA 1.417 55.239 54.000 -0.297 0.000 0.842 123 D CB -0.249 40.399 40.800 -0.253 0.000 0.948 123 D HN 0.625 nan 8.370 nan 0.000 0.472 124 A N 0.692 123.423 122.820 -0.148 0.000 1.972 124 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 124 A C 2.048 179.602 177.584 -0.050 0.000 1.169 124 A CA 1.420 53.450 52.037 -0.011 0.000 0.635 124 A CB -0.427 18.612 19.000 0.064 0.000 0.810 124 A HN 0.211 nan 8.150 nan 0.000 0.446 125 E N -0.841 119.304 120.200 -0.092 0.000 2.107 125 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 125 E C 1.914 178.199 176.600 -0.525 0.000 0.982 125 E CA 1.027 57.363 56.400 -0.108 0.000 0.809 125 E CB -0.202 29.558 29.700 0.100 0.000 0.756 125 E HN 0.535 nan 8.360 nan 0.000 0.459 126 L N 0.332 121.075 121.223 -0.799 0.000 2.046 126 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 126 L C 1.772 178.430 176.870 -0.353 0.000 1.077 126 L CA 1.708 55.904 54.840 -1.073 0.000 0.747 126 L CB -0.426 41.243 42.059 -0.650 0.000 0.896 126 L HN 0.005 nan 8.230 nan 0.000 0.432 127 F N 0.423 120.319 119.950 -0.092 0.000 2.186 127 F HA 0.053 4.579 4.527 -0.001 0.000 0.299 127 F C 2.578 178.405 175.800 0.045 0.000 1.090 127 F CA 0.763 58.770 58.000 0.012 0.000 1.307 127 F CB -1.833 37.194 39.000 0.045 0.000 1.019 127 F HN 0.191 nan 8.300 nan 0.000 0.489 128 G N -1.308 107.604 108.800 0.187 0.000 2.442 128 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.219 128 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.219 128 G C 1.660 176.698 174.900 0.231 0.000 1.141 128 G CA 0.898 46.115 45.100 0.195 0.000 0.763 128 G HN 0.459 nan 8.290 nan 0.000 0.554 129 Y N 0.618 120.932 120.300 0.023 0.000 2.314 129 Y HA -0.092 4.457 4.550 -0.001 0.000 0.293 129 Y C 2.685 178.652 175.900 0.111 0.000 1.129 129 Y CA 1.113 59.275 58.100 0.103 0.000 1.201 129 Y CB -0.333 38.218 38.460 0.152 0.000 0.999 129 Y HN 0.213 nan 8.280 nan 0.000 0.541 130 C N -0.108 119.257 119.300 0.109 0.000 2.425 130 C HA -0.170 4.290 4.460 -0.001 0.000 0.277 130 C C 2.465 177.444 174.990 -0.019 0.000 1.280 130 C CA 1.242 60.274 59.018 0.023 0.000 1.744 130 C CB -1.737 26.112 27.740 0.183 0.000 1.989 130 C HN 0.766 nan 8.230 nan 0.000 0.491 131 Y N 2.431 122.721 120.300 -0.016 0.000 2.114 131 Y HA -0.016 4.533 4.550 -0.001 0.000 0.284 131 Y C 2.417 178.276 175.900 -0.069 0.000 1.143 131 Y CA 1.684 59.769 58.100 -0.026 0.000 1.135 131 Y CB -1.060 37.409 38.460 0.015 0.000 0.980 131 Y HN 0.220 nan 8.280 nan 0.000 0.499 132 G N -0.571 108.085 108.800 -0.240 0.000 2.469 132 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.219 132 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.219 132 G C 1.673 176.341 174.900 -0.387 0.000 1.150 132 G CA 1.443 46.361 45.100 -0.304 0.000 0.763 132 G HN 0.434 nan 8.290 nan 0.000 0.561 133 V N -0.623 119.024 119.914 -0.444 0.000 3.471 133 V HA 0.590 4.709 4.120 -0.001 0.000 0.258 133 V C 2.093 178.011 176.094 -0.294 0.000 1.192 133 V CA 1.810 63.876 62.300 -0.391 0.000 1.116 133 V CB 0.688 32.151 31.823 -0.601 0.000 0.792 133 V HN 0.490 nan 8.190 nan 0.000 0.459 134 A N -1.463 121.182 122.820 -0.291 0.000 1.895 134 A HA 0.388 4.707 4.320 -0.001 0.000 0.198 134 A C 2.012 179.479 177.584 -0.195 0.000 1.709 134 A CA 0.881 52.796 52.037 -0.203 0.000 1.194 134 A CB -0.519 18.404 19.000 -0.128 0.000 1.260 134 A HN 0.436 nan 8.150 nan 0.000 0.441 135 G N 0.811 109.486 108.800 -0.207 0.000 2.440 135 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 135 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 135 G C 1.701 176.487 174.900 -0.191 0.000 1.154 135 G CA 2.519 47.562 45.100 -0.096 0.000 0.767 135 G HN 0.767 nan 8.290 nan 0.000 0.552 136 T N -0.704 113.558 114.554 -0.487 0.000 2.867 136 T HA -0.073 4.276 4.350 -0.001 0.000 0.268 136 T C 2.284 176.810 174.700 -0.290 0.000 1.057 136 T CA 1.354 63.219 62.100 -0.392 0.000 1.136 136 T CB -0.410 68.168 68.868 -0.482 0.000 0.874 136 T HN 0.037 nan 8.240 nan 0.000 0.466 137 V N 2.065 121.818 119.914 -0.267 0.000 2.358 137 V HA 0.012 4.131 4.120 -0.001 0.000 0.246 137 V C 3.120 179.104 176.094 -0.183 0.000 1.047 137 V CA 1.695 63.853 62.300 -0.236 0.000 1.035 137 V CB -1.571 30.137 31.823 -0.191 0.000 0.658 137 V HN 0.661 nan 8.190 nan 0.000 0.452 138 G N -0.292 108.426 108.800 -0.137 0.000 2.469 138 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.219 138 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.219 138 G C 1.478 176.359 174.900 -0.031 0.000 1.150 138 G CA 1.109 46.163 45.100 -0.077 0.000 0.763 138 G HN 0.584 nan 8.290 nan 0.000 0.561 139 E N -0.442 119.757 120.200 -0.001 0.000 2.107 139 E HA -0.015 4.335 4.350 -0.001 0.000 0.191 139 E C 2.681 179.306 176.600 0.042 0.000 0.982 139 E CA 0.549 57.029 56.400 0.135 0.000 0.809 139 E CB -0.068 29.709 29.700 0.129 0.000 0.756 139 E HN 0.283 nan 8.360 nan 0.000 0.459 140 V N 1.238 121.056 119.914 -0.160 0.000 2.427 140 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 140 V C 2.050 178.034 176.094 -0.182 0.000 1.051 140 V CA 1.301 63.425 62.300 -0.292 0.000 1.048 140 V CB -0.178 31.258 31.823 -0.647 0.000 0.666 140 V HN 0.273 nan 8.190 nan 0.000 0.456 141 L N -0.649 120.488 121.223 -0.144 0.000 2.465 141 L HA -0.089 4.250 4.340 -0.001 0.000 0.224 141 L C 2.419 179.234 176.870 -0.091 0.000 1.145 141 L CA 0.913 55.686 54.840 -0.110 0.000 0.834 141 L CB -0.750 41.236 42.059 -0.121 0.000 0.944 141 L HN 0.351 nan 8.230 nan 0.000 0.451 142 T N 0.612 115.105 114.554 -0.101 0.000 2.652 142 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 142 T C -0.493 174.111 174.700 -0.159 0.000 1.039 142 T CA 1.544 63.539 62.100 -0.174 0.000 1.153 142 T CB -0.935 67.597 68.868 -0.560 0.000 0.863 142 T HN 0.233 nan 8.240 nan 0.000 0.428 143 P HA 0.111 nan 4.420 nan 0.000 0.226 143 P C 1.008 178.271 177.300 -0.062 0.000 1.153 143 P CA 0.628 63.676 63.100 -0.086 0.000 0.777 143 P CB -0.103 31.574 31.700 -0.039 0.000 0.794 144 I N -1.799 118.734 120.570 -0.061 0.000 2.703 144 I HA -0.059 4.110 4.170 -0.001 0.000 0.259 144 I C 1.846 177.925 176.117 -0.063 0.000 1.151 144 I CA 1.190 62.454 61.300 -0.061 0.000 1.470 144 I CB -0.330 37.630 38.000 -0.066 0.000 1.112 144 I HN -0.152 nan 8.210 nan 0.000 0.437 145 L N -1.533 119.666 121.223 -0.039 0.000 2.607 145 L HA 0.224 4.563 4.340 -0.001 0.000 0.228 145 L C 0.604 177.545 176.870 0.118 0.000 1.123 145 L CA 0.083 54.920 54.840 -0.004 0.000 0.890 145 L CB 0.082 42.089 42.059 -0.086 0.000 1.103 145 L HN 0.053 nan 8.230 nan 0.000 0.468 146 S N -1.241 114.492 115.700 0.055 0.000 2.541 146 S HA 0.260 4.729 4.470 -0.001 0.000 0.271 146 S C -0.206 174.358 174.600 -0.061 0.000 1.133 146 S CA -0.684 57.533 58.200 0.029 0.000 0.876 146 S CB 1.471 64.666 63.200 -0.009 0.000 1.105 146 S HN 0.092 nan 8.310 nan 0.000 0.470 147 D N 1.227 121.561 120.400 -0.109 0.000 2.347 147 D HA 0.053 4.693 4.640 -0.001 0.000 0.213 147 D C -0.147 175.918 176.300 -0.392 0.000 0.985 147 D CA 0.677 54.530 54.000 -0.245 0.000 0.879 147 D CB -0.005 40.601 40.800 -0.322 0.000 0.919 147 D HN 0.535 nan 8.370 nan 0.000 0.526 148 H N 1.257 120.278 119.070 -0.082 0.000 2.700 148 H HA 0.291 4.846 4.556 -0.001 0.000 0.269 148 H C -0.274 174.981 175.328 -0.123 0.000 1.222 148 H CA -0.113 55.882 56.048 -0.087 0.000 1.254 148 H CB 0.255 29.958 29.762 -0.099 0.000 1.413 148 H HN 0.022 nan 8.280 nan 0.000 0.507 149 E N 2.509 122.706 120.200 -0.005 0.000 1.964 149 E HA 0.099 4.448 4.350 -0.001 0.000 0.264 149 E C 0.317 177.006 176.600 0.148 0.000 1.120 149 E CA -0.377 56.016 56.400 -0.012 0.000 1.061 149 E CB 0.431 30.169 29.700 0.064 0.000 1.190 149 E HN 0.564 nan 8.360 nan 0.000 0.459 150 T N -3.481 111.137 114.554 0.106 0.000 2.927 150 T HA 0.165 4.514 4.350 -0.001 0.000 0.286 150 T C 1.096 175.938 174.700 0.236 0.000 1.040 150 T CA -0.775 61.422 62.100 0.162 0.000 1.010 150 T CB 1.408 70.322 68.868 0.077 0.000 1.177 150 T HN 0.406 nan 8.240 nan 0.000 0.546 151 H N -0.041 119.104 119.070 0.126 0.000 2.319 151 H HA -0.174 4.381 4.556 -0.001 0.000 0.297 151 H C 2.027 177.392 175.328 0.061 0.000 1.097 151 H CA 2.407 58.521 56.048 0.110 0.000 1.285 151 H CB 0.089 29.873 29.762 0.038 0.000 1.368 151 H HN 0.809 nan 8.280 nan 0.000 0.495 152 Q N -0.189 119.534 119.800 -0.128 0.000 2.096 152 Q HA -0.135 4.205 4.340 -0.001 0.000 0.204 152 Q C 2.018 177.854 176.000 -0.272 0.000 0.982 152 Q CA 2.288 57.950 55.803 -0.234 0.000 0.850 152 Q CB 0.145 28.786 28.738 -0.162 0.000 0.901 152 Q HN 0.471 nan 8.270 nan 0.000 0.422 153 T N -0.291 114.112 114.554 -0.251 0.000 2.732 153 T HA -0.129 4.220 4.350 -0.001 0.000 0.261 153 T C 1.399 175.905 174.700 -0.323 0.000 1.040 153 T CA 1.342 63.205 62.100 -0.394 0.000 1.145 153 T CB -0.560 68.058 68.868 -0.417 0.000 0.866 153 T HN 0.348 nan 8.240 nan 0.000 0.427 154 Y N 1.662 121.878 120.300 -0.140 0.000 2.151 154 Y HA -0.181 4.368 4.550 -0.001 0.000 0.284 154 Y C 2.482 178.313 175.900 -0.114 0.000 1.166 154 Y CA 1.312 59.363 58.100 -0.082 0.000 1.163 154 Y CB -0.669 37.777 38.460 -0.025 0.000 0.974 154 Y HN 0.234 nan 8.280 nan 0.000 0.511 155 D N -0.537 119.797 120.400 -0.110 0.000 2.104 155 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 155 D C 2.155 178.399 176.300 -0.093 0.000 0.994 155 D CA 1.428 55.319 54.000 -0.180 0.000 0.830 155 D CB -0.159 40.376 40.800 -0.442 0.000 0.959 155 D HN 0.082 nan 8.370 nan 0.000 0.452 156 V N 0.484 120.325 119.914 -0.121 0.000 2.427 156 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 156 V C 2.426 178.563 176.094 0.071 0.000 1.051 156 V CA 1.672 63.941 62.300 -0.052 0.000 1.048 156 V CB -0.747 31.005 31.823 -0.118 0.000 0.666 156 V HN 0.311 nan 8.190 nan 0.000 0.456 157 A N 0.220 123.108 122.820 0.114 0.000 1.898 157 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 157 A C 2.405 180.033 177.584 0.072 0.000 1.181 157 A CA 1.959 54.098 52.037 0.169 0.000 0.620 157 A CB -0.527 18.566 19.000 0.155 0.000 0.819 157 A HN 0.509 nan 8.150 nan 0.000 0.442 158 R N -0.216 120.330 120.500 0.078 0.000 2.070 158 R HA -0.128 4.212 4.340 -0.001 0.000 0.233 158 R C 2.319 178.658 176.300 0.064 0.000 1.137 158 R CA 1.598 57.754 56.100 0.095 0.000 0.945 158 R CB -0.308 30.082 30.300 0.150 0.000 0.845 158 R HN 0.509 nan 8.270 nan 0.000 0.430 159 R N 0.353 120.875 120.500 0.037 0.000 2.120 159 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 159 R C 2.337 178.649 176.300 0.021 0.000 1.123 159 R CA 1.108 57.216 56.100 0.014 0.000 0.975 159 R CB -0.558 29.734 30.300 -0.012 0.000 0.866 159 R HN 0.237 nan 8.270 nan 0.000 0.446 160 L N 0.861 122.102 121.223 0.030 0.000 1.988 160 L HA 0.005 4.344 4.340 -0.001 0.000 0.207 160 L C 2.260 179.135 176.870 0.008 0.000 1.071 160 L CA 2.219 57.077 54.840 0.030 0.000 0.744 160 L CB -1.321 40.749 42.059 0.019 0.000 0.893 160 L HN 0.171 nan 8.230 nan 0.000 0.433 161 G N -0.885 107.899 108.800 -0.028 0.000 2.556 161 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.220 161 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.220 161 G C 1.451 176.341 174.900 -0.016 0.000 1.156 161 G CA 1.104 46.170 45.100 -0.056 0.000 0.766 161 G HN 0.585 nan 8.290 nan 0.000 0.583 162 E N 0.409 120.616 120.200 0.011 0.000 2.077 162 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 162 E C 2.953 179.579 176.600 0.045 0.000 0.989 162 E CA 1.369 57.788 56.400 0.031 0.000 0.800 162 E CB -0.145 29.578 29.700 0.038 0.000 0.746 162 E HN 0.621 nan 8.360 nan 0.000 0.452 163 S N 0.557 116.286 115.700 0.048 0.000 2.406 163 S HA -0.090 4.380 4.470 -0.001 0.000 0.228 163 S C 1.943 176.630 174.600 0.146 0.000 1.020 163 S CA 0.474 58.724 58.200 0.083 0.000 0.965 163 S CB -0.101 63.164 63.200 0.108 0.000 0.798 163 S HN 0.032 nan 8.310 nan 0.000 0.488 164 L N 1.610 122.923 121.223 0.151 0.000 2.093 164 L HA 0.098 4.437 4.340 -0.001 0.000 0.208 164 L C 2.871 179.930 176.870 0.314 0.000 1.085 164 L CA 1.563 56.562 54.840 0.264 0.000 0.755 164 L CB -1.613 40.468 42.059 0.035 0.000 0.904 164 L HN 0.364 nan 8.230 nan 0.000 0.435 165 Q N -0.603 119.296 119.800 0.164 0.000 2.124 165 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 165 Q C 2.118 178.192 176.000 0.123 0.000 0.977 165 Q CA 1.396 57.279 55.803 0.134 0.000 0.850 165 Q CB -0.429 28.340 28.738 0.052 0.000 0.901 165 Q HN 0.326 nan 8.270 nan 0.000 0.429 166 L N -0.264 121.031 121.223 0.121 0.000 2.083 166 L HA -0.052 4.288 4.340 -0.001 0.000 0.209 166 L C 1.932 178.823 176.870 0.036 0.000 1.083 166 L CA 1.575 56.466 54.840 0.085 0.000 0.752 166 L CB -0.459 41.666 42.059 0.110 0.000 0.899 166 L HN 0.344 nan 8.230 nan 0.000 0.433 167 I N -0.591 120.026 120.570 0.078 0.000 2.252 167 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 167 I C 2.400 178.494 176.117 -0.039 0.000 1.102 167 I CA 1.193 62.495 61.300 0.004 0.000 1.385 167 I CB -0.576 37.441 38.000 0.029 0.000 1.064 167 I HN 0.440 nan 8.210 nan 0.000 0.414 168 N N 1.995 120.742 118.700 0.079 0.000 2.018 168 N HA -0.235 4.505 4.740 -0.001 0.000 0.196 168 N C 1.994 177.508 175.510 0.006 0.000 1.043 168 N CA 1.996 55.092 53.050 0.076 0.000 0.856 168 N CB -0.211 38.413 38.487 0.228 0.000 1.042 168 N HN 0.286 nan 8.380 nan 0.000 0.423 169 I N 0.715 121.267 120.570 -0.029 0.000 2.194 169 I HA -0.280 3.890 4.170 -0.001 0.000 0.246 169 I C 2.028 178.118 176.117 -0.046 0.000 1.093 169 I CA 0.708 61.945 61.300 -0.104 0.000 1.355 169 I CB -0.187 37.730 38.000 -0.138 0.000 1.046 169 I HN 0.189 nan 8.210 nan 0.000 0.413 170 L N 0.323 121.543 121.223 -0.006 0.000 2.275 170 L HA -0.120 4.219 4.340 -0.001 0.000 0.215 170 L C 2.412 179.515 176.870 0.388 0.000 1.119 170 L CA 1.529 56.435 54.840 0.110 0.000 0.790 170 L CB -1.147 40.811 42.059 -0.168 0.000 0.919 170 L HN 0.222 nan 8.230 nan 0.000 0.443 171 R N -0.843 119.765 120.500 0.181 0.000 2.140 171 R HA -0.036 4.303 4.340 -0.001 0.000 0.213 171 R C 0.551 176.935 176.300 0.140 0.000 1.059 171 R CA 0.829 57.021 56.100 0.154 0.000 1.000 171 R CB 0.313 30.616 30.300 0.005 0.000 0.910 171 R HN 0.232 nan 8.270 nan 0.000 0.455 172 D N 0.249 120.712 120.400 0.105 0.000 2.363 172 D HA 0.034 4.673 4.640 -0.001 0.000 0.214 172 D C 1.629 177.992 176.300 0.104 0.000 1.093 172 D CA 0.047 54.098 54.000 0.085 0.000 0.837 172 D CB 0.742 41.570 40.800 0.047 0.000 0.948 172 D HN -0.037 nan 8.370 nan 0.000 0.507 173 V N 1.124 121.119 119.914 0.136 0.000 2.252 173 V HA -0.301 3.819 4.120 -0.001 0.000 0.255 173 V C 2.510 178.702 176.094 0.162 0.000 1.071 173 V CA 2.437 64.814 62.300 0.128 0.000 1.050 173 V CB -0.883 31.111 31.823 0.284 0.000 0.654 173 V HN 0.344 nan 8.190 nan 0.000 0.448 174 G N -1.358 107.536 108.800 0.156 0.000 2.396 174 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.214 174 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.214 174 G C 1.535 176.578 174.900 0.237 0.000 1.166 174 G CA 0.752 45.967 45.100 0.193 0.000 0.793 174 G HN 0.593 nan 8.290 nan 0.000 0.533 175 E N 0.589 120.875 120.200 0.144 0.000 2.077 175 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 175 E C 1.747 178.391 176.600 0.073 0.000 0.989 175 E CA 1.369 57.832 56.400 0.105 0.000 0.800 175 E CB -0.066 29.680 29.700 0.076 0.000 0.746 175 E HN 0.270 nan 8.360 nan 0.000 0.452 176 D N -0.002 120.452 120.400 0.089 0.000 2.144 176 D HA -0.150 4.490 4.640 -0.001 0.000 0.200 176 D C 1.551 177.846 176.300 -0.009 0.000 0.978 176 D CA 0.727 54.763 54.000 0.059 0.000 0.833 176 D CB -0.429 40.473 40.800 0.170 0.000 0.961 176 D HN 0.234 nan 8.370 nan 0.000 0.470 177 F N 1.761 121.669 119.950 -0.070 0.000 2.171 177 F HA -0.113 4.414 4.527 -0.002 0.000 0.300 177 F C 2.014 177.690 175.800 -0.207 0.000 1.090 177 F CA 1.308 59.224 58.000 -0.140 0.000 1.293 177 F CB -0.061 38.870 39.000 -0.115 0.000 1.013 177 F HN -0.105 nan 8.300 nan 0.000 0.486 178 E N -0.081 120.009 120.200 -0.182 0.000 2.160 178 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 178 E C 0.911 177.345 176.600 -0.275 0.000 0.991 178 E CA 1.548 57.798 56.400 -0.250 0.000 0.810 178 E CB -0.381 29.302 29.700 -0.027 0.000 0.742 178 E HN 0.623 nan 8.360 nan 0.000 0.466 179 N N 0.333 118.896 118.700 -0.228 0.000 2.251 179 N HA 0.072 4.812 4.740 -0.001 0.000 0.217 179 N C -0.838 174.486 175.510 -0.310 0.000 1.124 179 N CA -0.027 52.892 53.050 -0.220 0.000 0.843 179 N CB 0.646 39.047 38.487 -0.143 0.000 1.024 179 N HN 0.018 nan 8.380 nan 0.000 0.501 180 E N 0.406 120.353 120.200 -0.422 0.000 2.759 180 E HA -0.180 4.170 4.350 -0.001 0.000 0.280 180 E C -0.869 175.455 176.600 -0.460 0.000 1.009 180 E CA 0.416 56.540 56.400 -0.461 0.000 0.849 180 E CB -0.525 28.964 29.700 -0.350 0.000 1.415 180 E HN 0.329 nan 8.360 nan 0.000 0.412 181 R N 0.218 120.437 120.500 -0.468 0.000 2.534 181 R HA 0.602 4.941 4.340 -0.001 0.000 0.301 181 R C -0.293 175.800 176.300 -0.344 0.000 0.961 181 R CA -0.685 54.986 56.100 -0.715 0.000 0.871 181 R CB 1.396 31.119 30.300 -0.962 0.000 1.170 181 R HN 0.042 nan 8.270 nan 0.000 0.446 182 I N 2.800 123.205 120.570 -0.275 0.000 2.418 182 I HA 0.240 4.409 4.170 -0.001 0.000 0.287 182 I C 0.024 176.033 176.117 -0.179 0.000 1.008 182 I CA -0.511 60.741 61.300 -0.079 0.000 1.104 182 I CB 1.574 39.637 38.000 0.105 0.000 1.264 182 I HN 0.593 nan 8.210 nan 0.000 0.438 183 Y N 4.280 124.570 120.300 -0.017 0.000 2.497 183 Y HA 0.224 4.774 4.550 -0.001 0.000 0.265 183 Y C 0.771 176.801 175.900 0.217 0.000 1.111 183 Y CA -0.104 58.071 58.100 0.125 0.000 1.288 183 Y CB 0.122 38.604 38.460 0.037 0.000 1.082 183 Y HN 0.300 nan 8.280 nan 0.000 0.536 184 F N 0.416 120.508 119.950 0.236 0.000 2.545 184 F HA 0.071 4.597 4.527 -0.001 0.000 0.348 184 F C 1.136 177.089 175.800 0.255 0.000 1.163 184 F CA -0.669 57.437 58.000 0.177 0.000 1.331 184 F CB 0.160 39.300 39.000 0.232 0.000 1.138 184 F HN -0.314 nan 8.300 nan 0.000 0.602 185 S N 1.584 117.583 115.700 0.498 0.000 2.548 185 S HA 0.106 4.576 4.470 -0.001 0.000 0.277 185 S C 1.332 176.076 174.600 0.239 0.000 1.315 185 S CA -0.605 57.797 58.200 0.337 0.000 1.050 185 S CB 0.496 63.855 63.200 0.266 0.000 0.918 185 S HN 0.636 nan 8.310 nan 0.000 0.497 186 K N 2.328 122.830 120.400 0.170 0.000 2.074 186 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 186 K C 2.240 178.896 176.600 0.094 0.000 1.048 186 K CA 1.528 57.882 56.287 0.112 0.000 0.926 186 K CB -0.197 32.343 32.500 0.066 0.000 0.713 186 K HN 0.710 nan 8.250 nan 0.000 0.444 187 Q N 1.006 120.858 119.800 0.086 0.000 2.030 187 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 187 Q C 2.081 178.114 176.000 0.055 0.000 0.986 187 Q CA 1.687 57.524 55.803 0.058 0.000 0.843 187 Q CB -0.059 28.708 28.738 0.048 0.000 0.904 187 Q HN 0.039 nan 8.270 nan 0.000 0.420 188 R N -0.120 120.425 120.500 0.075 0.000 2.148 188 R HA -0.009 4.330 4.340 -0.001 0.000 0.223 188 R C 2.169 178.526 176.300 0.095 0.000 1.088 188 R CA 0.577 56.701 56.100 0.041 0.000 0.985 188 R CB -0.468 29.826 30.300 -0.010 0.000 0.880 188 R HN 0.271 nan 8.270 nan 0.000 0.451 189 L N 0.537 121.832 121.223 0.120 0.000 2.072 189 L HA 0.020 4.360 4.340 -0.001 0.000 0.205 189 L C 2.069 178.998 176.870 0.098 0.000 1.079 189 L CA 1.725 56.644 54.840 0.132 0.000 0.752 189 L CB -0.537 41.626 42.059 0.174 0.000 0.906 189 L HN 0.101 nan 8.230 nan 0.000 0.436 190 K N -0.885 119.557 120.400 0.070 0.000 2.147 190 K HA -0.239 4.080 4.320 -0.001 0.000 0.205 190 K C 2.106 178.711 176.600 0.007 0.000 1.049 190 K CA 1.446 57.752 56.287 0.032 0.000 0.936 190 K CB 0.048 32.562 32.500 0.023 0.000 0.722 190 K HN 0.405 nan 8.250 nan 0.000 0.446 191 Q N -0.681 119.129 119.800 0.017 0.000 2.079 191 Q HA -0.162 4.177 4.340 -0.001 0.000 0.200 191 Q C 0.911 176.845 176.000 -0.109 0.000 0.974 191 Q CA 1.438 57.209 55.803 -0.053 0.000 0.840 191 Q CB 0.034 28.733 28.738 -0.065 0.000 0.898 191 Q HN 0.398 nan 8.270 nan 0.000 0.430 192 Y N 1.000 121.245 120.300 -0.092 0.000 2.461 192 Y HA 0.096 4.646 4.550 -0.001 0.000 0.277 192 Y C -0.245 175.608 175.900 -0.079 0.000 1.182 192 Y CA 0.262 58.325 58.100 -0.061 0.000 1.276 192 Y CB 0.662 39.072 38.460 -0.083 0.000 1.087 192 Y HN 0.166 nan 8.280 nan 0.000 0.519 193 E N -0.858 119.315 120.200 -0.044 0.000 2.416 193 E HA -0.174 4.175 4.350 -0.001 0.000 0.249 193 E C -0.967 175.559 176.600 -0.123 0.000 1.124 193 E CA 0.333 56.614 56.400 -0.198 0.000 0.732 193 E CB -2.060 27.311 29.700 -0.549 0.000 1.286 193 E HN 0.086 nan 8.360 nan 0.000 0.394 194 V N 1.112 121.045 119.914 0.032 0.000 2.495 194 V HA 0.366 4.486 4.120 -0.001 0.000 0.298 194 V C 0.152 176.307 176.094 0.102 0.000 1.031 194 V CA -0.644 61.721 62.300 0.109 0.000 0.871 194 V CB 2.112 34.058 31.823 0.205 0.000 0.988 194 V HN 0.193 nan 8.190 nan 0.000 0.432 195 D N 4.195 124.644 120.400 0.082 0.000 2.492 195 D HA 0.309 4.949 4.640 -0.001 0.000 0.248 195 D C 0.693 177.007 176.300 0.023 0.000 1.101 195 D CA -0.501 53.535 54.000 0.061 0.000 0.840 195 D CB 1.875 42.694 40.800 0.031 0.000 1.209 195 D HN 0.243 nan 8.370 nan 0.000 0.524 196 I N 2.993 123.572 120.570 0.015 0.000 2.315 196 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 196 I C 2.420 178.244 176.117 -0.488 0.000 1.117 196 I CA 0.797 62.018 61.300 -0.133 0.000 1.404 196 I CB -1.376 36.597 38.000 -0.045 0.000 1.071 196 I HN 0.484 nan 8.210 nan 0.000 0.419 197 A N 0.307 122.837 122.820 -0.484 0.000 1.978 197 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 197 A C 2.370 179.826 177.584 -0.213 0.000 1.170 197 A CA 1.720 53.436 52.037 -0.535 0.000 0.636 197 A CB -0.492 18.503 19.000 -0.008 0.000 0.810 197 A HN 0.435 nan 8.150 nan 0.000 0.448 198 E N -0.028 120.106 120.200 -0.111 0.000 2.051 198 E HA -0.106 4.243 4.350 -0.001 0.000 0.189 198 E C 2.165 178.743 176.600 -0.037 0.000 0.979 198 E CA 1.555 57.936 56.400 -0.033 0.000 0.803 198 E CB -0.221 29.475 29.700 -0.007 0.000 0.761 198 E HN 0.465 nan 8.360 nan 0.000 0.451 199 V N 0.407 120.268 119.914 -0.089 0.000 2.667 199 V HA -0.192 3.927 4.120 -0.001 0.000 0.252 199 V C 2.160 178.171 176.094 -0.138 0.000 1.065 199 V CA 1.670 63.891 62.300 -0.133 0.000 1.083 199 V CB -0.781 30.902 31.823 -0.234 0.000 0.692 199 V HN 0.336 nan 8.190 nan 0.000 0.468 200 Y N 0.879 121.011 120.300 -0.279 0.000 2.081 200 Y HA -0.272 4.277 4.550 -0.001 0.000 0.280 200 Y C 2.819 178.744 175.900 0.041 0.000 1.163 200 Y CA 2.786 60.766 58.100 -0.201 0.000 1.135 200 Y CB -0.123 38.115 38.460 -0.370 0.000 0.970 200 Y HN 0.311 nan 8.280 nan 0.000 0.498 201 Q N -0.600 119.331 119.800 0.218 0.000 2.123 201 Q HA -0.141 4.198 4.340 -0.001 0.000 0.199 201 Q C 1.125 177.165 176.000 0.067 0.000 0.966 201 Q CA 1.348 57.264 55.803 0.188 0.000 0.845 201 Q CB 0.066 28.899 28.738 0.158 0.000 0.907 201 Q HN 0.513 nan 8.270 nan 0.000 0.439 202 N N -1.100 117.618 118.700 0.030 0.000 2.294 202 N HA 0.151 4.890 4.740 -0.001 0.000 0.186 202 N C 0.024 175.528 175.510 -0.010 0.000 1.107 202 N CA 0.974 54.028 53.050 0.007 0.000 0.884 202 N CB 1.652 40.147 38.487 0.013 0.000 1.030 202 N HN 0.234 nan 8.380 nan 0.000 0.482 203 G N -0.024 108.762 108.800 -0.024 0.000 2.587 203 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.686 203 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.686 203 G C -0.792 174.082 174.900 -0.043 0.000 1.236 203 G CA -0.845 44.238 45.100 -0.029 0.000 0.820 203 G HN -0.038 nan 8.290 nan 0.000 0.645 204 V N 2.320 122.214 119.914 -0.034 0.000 2.458 204 V HA 0.269 4.388 4.120 -0.001 0.000 0.287 204 V C 0.947 177.070 176.094 0.047 0.000 1.009 204 V CA 0.558 62.854 62.300 -0.007 0.000 1.091 204 V CB -0.040 31.833 31.823 0.082 0.000 0.960 204 V HN 1.085 nan 8.190 nan 0.000 0.476 205 N N 4.551 123.302 118.700 0.085 0.000 2.502 205 N HA 0.256 4.995 4.740 -0.001 0.000 0.280 205 N C 0.561 176.124 175.510 0.088 0.000 1.223 205 N CA -0.927 52.178 53.050 0.092 0.000 0.966 205 N CB 0.310 38.869 38.487 0.120 0.000 1.203 205 N HN 0.244 nan 8.380 nan 0.000 0.565 206 N N -0.522 118.187 118.700 0.015 0.000 2.289 206 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 206 N C 1.111 176.589 175.510 -0.054 0.000 1.016 206 N CA 0.879 53.895 53.050 -0.057 0.000 0.872 206 N CB -0.447 37.969 38.487 -0.118 0.000 0.973 206 N HN 0.532 nan 8.380 nan 0.000 0.433 207 H N -0.641 118.476 119.070 0.079 0.000 2.293 207 H HA -0.126 4.429 4.556 -0.001 0.000 0.300 207 H C 1.727 177.125 175.328 0.118 0.000 1.082 207 H CA 1.241 57.358 56.048 0.115 0.000 1.308 207 H CB -0.609 29.224 29.762 0.118 0.000 1.375 207 H HN 0.276 nan 8.280 nan 0.000 0.495 208 Y N 1.491 121.875 120.300 0.140 0.000 2.114 208 Y HA -0.249 4.300 4.550 -0.002 0.000 0.282 208 Y C 2.582 178.463 175.900 -0.031 0.000 1.165 208 Y CA 1.474 59.610 58.100 0.059 0.000 1.148 208 Y CB -0.716 37.776 38.460 0.053 0.000 0.972 208 Y HN 0.025 nan 8.280 nan 0.000 0.504 209 I N 0.042 120.488 120.570 -0.207 0.000 2.099 209 I HA -0.372 3.797 4.170 -0.001 0.000 0.239 209 I C 2.137 178.121 176.117 -0.221 0.000 1.066 209 I CA 1.739 62.761 61.300 -0.465 0.000 1.324 209 I CB -0.623 37.079 38.000 -0.498 0.000 1.037 209 I HN 0.189 nan 8.210 nan 0.000 0.401 210 D N 0.705 121.062 120.400 -0.073 0.000 2.154 210 D HA -0.256 4.383 4.640 -0.001 0.000 0.190 210 D C 1.954 178.175 176.300 -0.132 0.000 1.003 210 D CA 1.574 55.605 54.000 0.051 0.000 0.849 210 D CB -0.540 40.407 40.800 0.246 0.000 0.942 210 D HN 0.235 nan 8.370 nan 0.000 0.446 211 L N -0.740 120.251 121.223 -0.386 0.000 2.027 211 L HA -0.052 4.287 4.340 -0.001 0.000 0.206 211 L C 2.210 178.766 176.870 -0.524 0.000 1.074 211 L CA 1.634 55.949 54.840 -0.874 0.000 0.745 211 L CB -0.770 40.837 42.059 -0.753 0.000 0.898 211 L HN 0.220 nan 8.230 nan 0.000 0.433 212 W N 0.686 121.610 121.300 -0.627 0.000 2.335 212 W HA -0.273 4.387 4.660 -0.001 0.000 0.311 212 W C 2.485 178.947 176.519 -0.095 0.000 1.213 212 W CA 1.988 59.127 57.345 -0.343 0.000 1.274 212 W CB -0.010 29.203 29.460 -0.411 0.000 1.148 212 W HN 0.232 nan 8.180 nan 0.000 0.498 213 E N -0.775 119.599 120.200 0.291 0.000 2.110 213 E HA -0.276 4.073 4.350 -0.001 0.000 0.193 213 E C 1.875 178.492 176.600 0.028 0.000 0.988 213 E CA 1.656 58.211 56.400 0.259 0.000 0.804 213 E CB -1.000 28.853 29.700 0.255 0.000 0.745 213 E HN 0.506 nan 8.360 nan 0.000 0.458 214 Y N -0.424 119.759 120.300 -0.194 0.000 2.102 214 Y HA -0.344 4.205 4.550 -0.001 0.000 0.280 214 Y C 1.660 177.405 175.900 -0.258 0.000 1.178 214 Y CA 2.093 60.026 58.100 -0.278 0.000 1.146 214 Y CB -0.506 37.613 38.460 -0.569 0.000 0.968 214 Y HN 0.142 nan 8.280 nan 0.000 0.504 215 Y N -0.615 119.519 120.300 -0.277 0.000 2.286 215 Y HA -0.001 4.548 4.550 -0.001 0.000 0.293 215 Y C 2.635 178.338 175.900 -0.327 0.000 1.124 215 Y CA 0.981 58.905 58.100 -0.292 0.000 1.178 215 Y CB -1.078 37.287 38.460 -0.159 0.000 1.010 215 Y HN 0.228 nan 8.280 nan 0.000 0.536 216 A N 0.001 122.647 122.820 -0.290 0.000 1.972 216 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 216 A C 2.428 179.936 177.584 -0.127 0.000 1.169 216 A CA 1.675 53.526 52.037 -0.309 0.000 0.635 216 A CB -1.101 17.619 19.000 -0.466 0.000 0.810 216 A HN 0.381 nan 8.150 nan 0.000 0.446 217 A N -0.016 122.731 122.820 -0.121 0.000 1.933 217 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 217 A C 1.980 179.495 177.584 -0.114 0.000 1.175 217 A CA 1.493 53.475 52.037 -0.092 0.000 0.628 217 A CB -0.432 18.508 19.000 -0.099 0.000 0.814 217 A HN 0.403 nan 8.150 nan 0.000 0.444 218 I N -0.021 120.440 120.570 -0.181 0.000 2.179 218 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 218 I C 2.883 178.965 176.117 -0.058 0.000 1.088 218 I CA 1.584 62.804 61.300 -0.133 0.000 1.357 218 I CB -1.554 36.392 38.000 -0.090 0.000 1.051 218 I HN 0.368 nan 8.210 nan 0.000 0.409 219 A N 0.252 123.054 122.820 -0.030 0.000 1.929 219 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 219 A C 2.220 179.844 177.584 0.066 0.000 1.176 219 A CA 1.092 53.139 52.037 0.016 0.000 0.628 219 A CB -0.471 18.535 19.000 0.011 0.000 0.816 219 A HN 0.462 nan 8.150 nan 0.000 0.444 220 E N -0.230 119.995 120.200 0.041 0.000 2.072 220 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 220 E C 2.052 178.744 176.600 0.155 0.000 0.985 220 E CA 1.313 57.772 56.400 0.099 0.000 0.801 220 E CB -0.144 29.589 29.700 0.055 0.000 0.750 220 E HN 0.671 nan 8.360 nan 0.000 0.452 221 K N 1.007 121.450 120.400 0.072 0.000 2.057 221 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 221 K C 1.474 178.102 176.600 0.048 0.000 1.049 221 K CA 1.798 58.115 56.287 0.050 0.000 0.931 221 K CB 0.078 32.580 32.500 0.002 0.000 0.714 221 K HN -0.031 nan 8.250 nan 0.000 0.440 222 D N 0.013 120.437 120.400 0.040 0.000 2.144 222 D HA -0.144 4.496 4.640 -0.001 0.000 0.200 222 D C 1.619 177.964 176.300 0.074 0.000 0.978 222 D CA 0.773 54.787 54.000 0.024 0.000 0.833 222 D CB -0.231 40.562 40.800 -0.013 0.000 0.961 222 D HN 0.259 nan 8.370 nan 0.000 0.470 223 F N 2.072 122.025 119.950 0.005 0.000 2.095 223 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 223 F C 2.313 178.130 175.800 0.028 0.000 1.104 223 F CA 1.461 59.478 58.000 0.028 0.000 1.232 223 F CB -0.009 39.021 39.000 0.050 0.000 0.987 223 F HN -0.231 nan 8.300 nan 0.000 0.475 224 R N 0.319 120.819 120.500 0.000 0.000 2.091 224 R HA -0.178 4.161 4.340 -0.001 0.000 0.238 224 R C 1.859 178.074 176.300 -0.142 0.000 1.136 224 R CA 1.757 57.795 56.100 -0.103 0.000 0.959 224 R CB -0.673 29.660 30.300 0.056 0.000 0.856 224 R HN 0.367 nan 8.270 nan 0.000 0.437 225 D N -0.048 120.302 120.400 -0.084 0.000 2.178 225 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 225 D C 1.939 178.177 176.300 -0.103 0.000 0.974 225 D CA 0.822 54.776 54.000 -0.077 0.000 0.841 225 D CB -0.107 40.663 40.800 -0.050 0.000 0.953 225 D HN 0.015 nan 8.370 nan 0.000 0.478 226 V N 1.047 120.881 119.914 -0.132 0.000 2.307 226 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 226 V C 2.452 178.454 176.094 -0.153 0.000 1.045 226 V CA 1.140 63.369 62.300 -0.118 0.000 1.024 226 V CB -0.285 31.478 31.823 -0.099 0.000 0.651 226 V HN 0.179 nan 8.190 nan 0.000 0.449 227 M N -0.305 119.113 119.600 -0.303 0.000 2.108 227 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 227 M C 1.978 178.203 176.300 -0.125 0.000 1.066 227 M CA 1.627 56.765 55.300 -0.270 0.000 1.107 227 M CB -1.460 30.881 32.600 -0.431 0.000 1.356 227 M HN 0.363 nan 8.290 nan 0.000 0.406 228 D N 0.043 120.374 120.400 -0.114 0.000 2.221 228 D HA -0.165 4.474 4.640 -0.001 0.000 0.204 228 D C 1.242 177.504 176.300 -0.062 0.000 0.982 228 D CA 1.034 54.990 54.000 -0.074 0.000 0.857 228 D CB -0.121 40.639 40.800 -0.067 0.000 0.934 228 D HN 0.538 nan 8.370 nan 0.000 0.475 229 Q N -0.134 119.626 119.800 -0.066 0.000 2.189 229 Q HA 0.241 4.580 4.340 -0.001 0.000 0.221 229 Q C 1.608 177.574 176.000 -0.057 0.000 0.848 229 Q CA -0.290 55.467 55.803 -0.077 0.000 1.007 229 Q CB 0.933 29.610 28.738 -0.102 0.000 1.116 229 Q HN 0.248 nan 8.270 nan 0.000 0.481 230 I N 0.404 120.984 120.570 0.015 0.000 2.676 230 I HA -0.200 3.970 4.170 -0.001 0.000 0.259 230 I C 1.391 177.589 176.117 0.135 0.000 1.194 230 I CA 1.002 62.389 61.300 0.146 0.000 1.473 230 I CB 0.231 38.321 38.000 0.150 0.000 1.096 230 I HN 0.168 nan 8.210 nan 0.000 0.443 231 K N -0.020 120.404 120.400 0.039 0.000 2.519 231 K HA -0.105 4.215 4.320 -0.001 0.000 0.196 231 K C 1.779 178.345 176.600 -0.057 0.000 1.041 231 K CA 0.474 56.774 56.287 0.023 0.000 0.954 231 K CB 0.029 32.526 32.500 -0.006 0.000 0.774 231 K HN 0.242 nan 8.250 nan 0.000 0.480 232 V N 1.046 120.853 119.914 -0.178 0.000 2.759 232 V HA -0.119 4.000 4.120 -0.001 0.000 0.256 232 V C 0.480 176.325 176.094 -0.414 0.000 1.080 232 V CA 1.150 63.236 62.300 -0.358 0.000 1.101 232 V CB -0.223 31.285 31.823 -0.525 0.000 0.698 232 V HN 0.023 nan 8.190 nan 0.000 0.477 233 F N 0.453 120.381 119.950 -0.036 0.000 2.380 233 F HA 0.427 4.953 4.527 -0.000 0.000 0.319 233 F C 1.180 176.972 175.800 -0.013 0.000 1.113 233 F CA -0.218 57.758 58.000 -0.040 0.000 1.056 233 F CB 0.457 39.419 39.000 -0.064 0.000 1.289 233 F HN 0.001 nan 8.300 nan 0.000 0.515 234 S N 0.625 116.434 115.700 0.181 0.000 2.589 234 S HA 0.091 4.561 4.470 -0.001 0.000 0.265 234 S C 0.961 175.598 174.600 0.062 0.000 1.342 234 S CA -0.573 57.677 58.200 0.084 0.000 1.005 234 S CB 0.512 63.729 63.200 0.028 0.000 0.909 234 S HN 0.629 nan 8.310 nan 0.000 0.555 235 I N 1.312 121.905 120.570 0.038 0.000 2.252 235 I HA -0.140 4.030 4.170 -0.001 0.000 0.245 235 I C 2.435 178.532 176.117 -0.034 0.000 1.102 235 I CA 1.604 62.922 61.300 0.030 0.000 1.385 235 I CB -0.570 37.457 38.000 0.044 0.000 1.064 235 I HN 0.857 nan 8.210 nan 0.000 0.414 236 E N 1.101 121.276 120.200 -0.042 0.000 2.204 236 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 236 E C 2.062 178.601 176.600 -0.102 0.000 0.989 236 E CA 1.255 57.611 56.400 -0.073 0.000 0.824 236 E CB -0.827 28.834 29.700 -0.066 0.000 0.756 236 E HN 0.568 nan 8.360 nan 0.000 0.477 237 A N 1.438 124.204 122.820 -0.090 0.000 1.970 237 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 237 A C 2.238 179.730 177.584 -0.154 0.000 1.170 237 A CA 0.942 52.904 52.037 -0.125 0.000 0.645 237 A CB -0.359 18.573 19.000 -0.113 0.000 0.816 237 A HN 0.189 nan 8.150 nan 0.000 0.447 238 Q N -0.140 119.590 119.800 -0.118 0.000 2.029 238 Q HA -0.192 4.148 4.340 -0.001 0.000 0.209 238 Q C -0.512 175.334 176.000 -0.256 0.000 0.999 238 Q CA 2.252 57.982 55.803 -0.123 0.000 0.857 238 Q CB -1.219 27.496 28.738 -0.037 0.000 0.926 238 Q HN 0.529 nan 8.270 nan 0.000 0.415 239 P HA -0.156 nan 4.420 nan 0.000 0.216 239 P C 1.073 178.388 177.300 0.026 0.000 1.150 239 P CA 1.242 64.115 63.100 -0.377 0.000 0.837 239 P CB -0.061 31.373 31.700 -0.443 0.000 0.786 240 I N -0.557 120.006 120.570 -0.012 0.000 2.163 240 I HA -0.193 3.976 4.170 -0.001 0.000 0.240 240 I C 2.672 178.763 176.117 -0.043 0.000 1.081 240 I CA 1.296 62.581 61.300 -0.025 0.000 1.353 240 I CB -0.928 37.000 38.000 -0.120 0.000 1.054 240 I HN -0.194 nan 8.210 nan 0.000 0.407 241 I N 0.132 120.624 120.570 -0.131 0.000 2.151 241 I HA -0.357 3.813 4.170 -0.001 0.000 0.243 241 I C 2.587 178.683 176.117 -0.034 0.000 1.080 241 I CA 1.721 62.911 61.300 -0.184 0.000 1.339 241 I CB -0.399 37.368 38.000 -0.389 0.000 1.039 241 I HN 0.339 nan 8.210 nan 0.000 0.409 242 E N 0.754 120.971 120.200 0.028 0.000 2.085 242 E HA -0.290 4.059 4.350 -0.001 0.000 0.194 242 E C 2.178 178.908 176.600 0.216 0.000 0.994 242 E CA 1.368 57.854 56.400 0.142 0.000 0.801 242 E CB -0.046 29.757 29.700 0.171 0.000 0.743 242 E HN 0.294 nan 8.360 nan 0.000 0.453 243 L N 1.000 122.350 121.223 0.212 0.000 1.955 243 L HA -0.182 4.158 4.340 -0.001 0.000 0.213 243 L C 2.328 179.337 176.870 0.232 0.000 1.072 243 L CA 2.535 57.529 54.840 0.256 0.000 0.755 243 L CB -1.052 41.175 42.059 0.280 0.000 0.888 243 L HN 0.163 nan 8.230 nan 0.000 0.432 244 A N -0.667 122.265 122.820 0.187 0.000 1.948 244 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 244 A C 2.396 180.147 177.584 0.278 0.000 1.177 244 A CA 2.295 54.482 52.037 0.250 0.000 0.636 244 A CB -1.238 17.794 19.000 0.053 0.000 0.815 244 A HN 0.667 nan 8.150 nan 0.000 0.449 245 A N -0.733 122.231 122.820 0.241 0.000 1.930 245 A HA -0.042 4.278 4.320 -0.001 0.000 0.215 245 A C 2.217 179.983 177.584 0.303 0.000 1.176 245 A CA 1.163 53.415 52.037 0.358 0.000 0.632 245 A CB -0.352 18.974 19.000 0.544 0.000 0.819 245 A HN 0.517 nan 8.150 nan 0.000 0.445 246 R N -0.646 120.030 120.500 0.293 0.000 2.148 246 R HA 0.079 4.418 4.340 -0.001 0.000 0.223 246 R C 1.805 178.167 176.300 0.103 0.000 1.088 246 R CA 1.001 57.190 56.100 0.147 0.000 0.985 246 R CB -0.377 30.052 30.300 0.215 0.000 0.880 246 R HN 0.547 nan 8.270 nan 0.000 0.451 247 I N -0.408 120.271 120.570 0.181 0.000 2.179 247 I HA -0.332 3.838 4.170 -0.001 0.000 0.242 247 I C 1.887 178.130 176.117 0.209 0.000 1.088 247 I CA 1.588 62.988 61.300 0.166 0.000 1.357 247 I CB -0.237 37.876 38.000 0.188 0.000 1.051 247 I HN 0.180 nan 8.210 nan 0.000 0.409 248 Y N 0.038 120.377 120.300 0.066 0.000 2.242 248 Y HA -0.218 4.331 4.550 -0.002 0.000 0.291 248 Y C 2.516 178.386 175.900 -0.049 0.000 1.137 248 Y CA 0.460 58.588 58.100 0.046 0.000 1.181 248 Y CB 0.194 38.751 38.460 0.162 0.000 0.989 248 Y HN 0.063 nan 8.280 nan 0.000 0.527 249 I N 0.337 120.874 120.570 -0.055 0.000 2.335 249 I HA -0.275 3.894 4.170 -0.001 0.000 0.251 249 I C 2.149 178.201 176.117 -0.107 0.000 1.129 249 I CA 1.505 62.669 61.300 -0.227 0.000 1.402 249 I CB -0.888 36.769 38.000 -0.573 0.000 1.069 249 I HN 0.348 nan 8.210 nan 0.000 0.424 250 E N 0.440 120.605 120.200 -0.059 0.000 2.150 250 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 250 E C 2.280 178.844 176.600 -0.060 0.000 0.985 250 E CA 0.626 56.997 56.400 -0.048 0.000 0.814 250 E CB 0.043 29.720 29.700 -0.037 0.000 0.752 250 E HN 0.345 nan 8.360 nan 0.000 0.466 251 I N 1.077 121.601 120.570 -0.077 0.000 2.208 251 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 251 I C 2.436 178.540 176.117 -0.022 0.000 1.097 251 I CA 1.046 62.285 61.300 -0.102 0.000 1.363 251 I CB -1.031 36.815 38.000 -0.257 0.000 1.051 251 I HN 0.141 nan 8.210 nan 0.000 0.413 252 L N 0.001 121.241 121.223 0.028 0.000 2.083 252 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 252 L C 2.086 179.028 176.870 0.120 0.000 1.083 252 L CA 1.300 56.259 54.840 0.199 0.000 0.752 252 L CB -0.610 41.564 42.059 0.191 0.000 0.899 252 L HN 0.164 nan 8.230 nan 0.000 0.433 253 D N -0.487 119.926 120.400 0.021 0.000 2.224 253 D HA -0.137 4.503 4.640 -0.001 0.000 0.205 253 D C 2.232 178.478 176.300 -0.091 0.000 0.965 253 D CA 0.662 54.643 54.000 -0.032 0.000 0.852 253 D CB 0.141 40.922 40.800 -0.031 0.000 0.947 253 D HN 0.196 nan 8.370 nan 0.000 0.494 254 E N -0.036 120.112 120.200 -0.087 0.000 2.107 254 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 254 E C 2.322 178.831 176.600 -0.151 0.000 0.982 254 E CA 0.362 56.695 56.400 -0.112 0.000 0.809 254 E CB -0.070 29.570 29.700 -0.100 0.000 0.756 254 E HN 0.188 nan 8.360 nan 0.000 0.459 255 V N 1.587 121.410 119.914 -0.153 0.000 2.261 255 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 255 V C 2.431 178.142 176.094 -0.637 0.000 1.047 255 V CA 1.679 63.810 62.300 -0.282 0.000 1.015 255 V CB -0.524 31.208 31.823 -0.151 0.000 0.642 255 V HN 0.184 nan 8.190 nan 0.000 0.446 256 R N -0.255 119.839 120.500 -0.677 0.000 2.103 256 R HA -0.283 4.056 4.340 -0.001 0.000 0.242 256 R C 2.418 178.422 176.300 -0.493 0.000 1.142 256 R CA 2.165 57.799 56.100 -0.775 0.000 0.960 256 R CB -0.371 29.719 30.300 -0.350 0.000 0.858 256 R HN 0.588 nan 8.270 nan 0.000 0.439 257 Q N -0.068 119.554 119.800 -0.297 0.000 2.172 257 Q HA -0.026 4.314 4.340 -0.001 0.000 0.200 257 Q C 1.323 177.214 176.000 -0.182 0.000 0.964 257 Q CA 1.253 56.940 55.803 -0.192 0.000 0.855 257 Q CB 0.152 28.811 28.738 -0.132 0.000 0.918 257 Q HN 0.349 nan 8.270 nan 0.000 0.444 258 A N 0.605 123.298 122.820 -0.211 0.000 2.327 258 A HA 0.018 4.337 4.320 -0.001 0.000 0.228 258 A C 0.317 177.803 177.584 -0.165 0.000 1.275 258 A CA 0.232 52.180 52.037 -0.149 0.000 0.875 258 A CB -0.621 18.315 19.000 -0.106 0.000 0.925 258 A HN 0.659 nan 8.150 nan 0.000 0.493 259 N N -0.850 117.697 118.700 -0.256 0.000 2.721 259 N HA -0.299 4.441 4.740 -0.001 0.000 0.249 259 N C -0.706 174.815 175.510 0.019 0.000 1.072 259 N CA 0.926 53.893 53.050 -0.139 0.000 0.710 259 N CB -1.037 37.456 38.487 0.010 0.000 0.993 259 N HN 0.678 nan 8.380 nan 0.000 0.547 260 Y N -3.819 116.376 120.300 -0.175 0.000 4.490 260 Y HA -0.276 4.274 4.550 0.000 0.000 0.233 260 Y C 1.084 176.940 175.900 -0.072 0.000 1.101 260 Y CA 1.176 59.150 58.100 -0.210 0.000 2.010 260 Y CB -2.470 35.882 38.460 -0.181 0.000 1.622 260 Y HN 0.332 nan 8.280 nan 0.000 0.675 261 T N 0.321 114.887 114.554 0.020 0.000 2.939 261 T HA 0.124 4.473 4.350 -0.001 0.000 0.312 261 T C 0.884 175.582 174.700 -0.003 0.000 1.064 261 T CA 0.495 62.608 62.100 0.022 0.000 1.136 261 T CB 0.415 69.296 68.868 0.021 0.000 1.035 261 T HN 0.336 nan 8.240 nan 0.000 0.538 262 L N 4.259 125.411 121.223 -0.119 0.000 2.640 262 L HA 0.294 4.634 4.340 -0.001 0.000 0.230 262 L C 1.642 178.241 176.870 -0.452 0.000 1.123 262 L CA 0.368 55.048 54.840 -0.267 0.000 0.900 262 L CB 0.062 41.859 42.059 -0.437 0.000 1.146 262 L HN 0.740 nan 8.230 nan 0.000 0.484 263 H N -0.726 118.288 119.070 -0.094 0.000 2.528 263 H HA 0.403 4.958 4.556 -0.002 0.000 0.282 263 H C -0.158 175.157 175.328 -0.022 0.000 1.097 263 H CA 0.101 56.098 56.048 -0.086 0.000 1.121 263 H CB 0.972 30.643 29.762 -0.152 0.000 1.590 263 H HN 0.250 nan 8.280 nan 0.000 0.553 264 E N 1.070 121.306 120.200 0.059 0.000 2.378 264 E HA 0.149 4.498 4.350 -0.001 0.000 0.283 264 E C -1.207 175.420 176.600 0.044 0.000 0.979 264 E CA -0.659 55.771 56.400 0.050 0.000 0.795 264 E CB 2.604 32.333 29.700 0.048 0.000 1.221 264 E HN 0.146 nan 8.360 nan 0.000 0.428 265 R N 3.778 124.301 120.500 0.037 0.000 2.230 265 R HA 0.264 4.603 4.340 -0.001 0.000 0.337 265 R C 0.300 176.648 176.300 0.080 0.000 1.063 265 R CA -0.372 55.755 56.100 0.045 0.000 0.935 265 R CB 0.318 30.630 30.300 0.019 0.000 1.121 265 R HN 0.371 nan 8.270 nan 0.000 0.486 266 V N 2.790 122.766 119.914 0.103 0.000 3.237 266 V HA 0.513 4.632 4.120 -0.001 0.000 0.305 266 V C -0.172 176.087 176.094 0.274 0.000 1.096 266 V CA -0.150 62.255 62.300 0.175 0.000 1.130 266 V CB 0.390 32.251 31.823 0.063 0.000 1.048 266 V HN 0.708 nan 8.190 nan 0.000 0.484 267 F N 0.851 120.767 119.950 -0.057 0.000 2.713 267 F HA 0.780 5.303 4.527 -0.006 0.000 0.311 267 F C -0.711 175.049 175.800 -0.066 0.000 1.141 267 F CA -1.216 56.745 58.000 -0.065 0.000 0.939 267 F CB 1.579 40.544 39.000 -0.058 0.000 1.325 267 F HN 0.626 nan 8.300 nan 0.000 0.453 268 V N -0.097 119.653 119.914 -0.273 0.000 2.407 268 V HA 0.479 4.599 4.120 -0.001 0.000 0.278 268 V C -0.160 175.686 176.094 -0.414 0.000 1.037 268 V CA -0.568 61.504 62.300 -0.380 0.000 0.900 268 V CB 1.161 32.878 31.823 -0.177 0.000 0.983 268 V HN 0.863 nan 8.190 nan 0.000 0.459 269 E N 3.015 122.904 120.200 -0.520 0.000 2.404 269 E HA 0.083 4.432 4.350 -0.001 0.000 0.261 269 E C 0.502 176.985 176.600 -0.195 0.000 1.074 269 E CA -0.299 55.921 56.400 -0.300 0.000 0.917 269 E CB 1.312 30.857 29.700 -0.260 0.000 0.965 269 E HN 0.743 nan 8.360 nan 0.000 0.433 270 K N 1.846 122.164 120.400 -0.137 0.000 2.074 270 K HA -0.250 4.069 4.320 -0.001 0.000 0.209 270 K C 2.029 178.475 176.600 -0.258 0.000 1.048 270 K CA 1.415 57.558 56.287 -0.240 0.000 0.926 270 K CB 0.051 32.469 32.500 -0.137 0.000 0.713 270 K HN 0.168 nan 8.250 nan 0.000 0.444 271 R N 1.530 121.944 120.500 -0.142 0.000 2.081 271 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 271 R C 1.936 178.180 176.300 -0.094 0.000 1.131 271 R CA 1.826 57.869 56.100 -0.095 0.000 0.960 271 R CB -0.332 29.933 30.300 -0.060 0.000 0.856 271 R HN -0.007 nan 8.270 nan 0.000 0.436 272 K N 0.602 120.930 120.400 -0.119 0.000 2.211 272 K HA -0.040 4.280 4.320 -0.001 0.000 0.203 272 K C 1.584 178.136 176.600 -0.081 0.000 1.050 272 K CA 1.496 57.725 56.287 -0.096 0.000 0.945 272 K CB 0.032 32.457 32.500 -0.126 0.000 0.732 272 K HN 0.159 nan 8.250 nan 0.000 0.451 273 K N -0.213 120.087 120.400 -0.168 0.000 2.026 273 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 273 K C 2.112 178.709 176.600 -0.006 0.000 1.048 273 K CA 1.398 57.574 56.287 -0.185 0.000 0.929 273 K CB -0.277 31.881 32.500 -0.570 0.000 0.713 273 K HN 0.244 nan 8.250 nan 0.000 0.439 274 A N 1.765 124.572 122.820 -0.022 0.000 1.930 274 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 274 A C 2.039 179.767 177.584 0.240 0.000 1.175 274 A CA 1.819 53.993 52.037 0.228 0.000 0.627 274 A CB -0.337 18.777 19.000 0.190 0.000 0.815 274 A HN 0.218 nan 8.150 nan 0.000 0.443 275 K N -0.524 119.950 120.400 0.122 0.000 2.009 275 K HA -0.133 4.186 4.320 -0.001 0.000 0.210 275 K C 1.692 178.393 176.600 0.168 0.000 1.049 275 K CA 1.477 57.831 56.287 0.112 0.000 0.929 275 K CB -0.476 32.048 32.500 0.039 0.000 0.714 275 K HN 0.216 nan 8.250 nan 0.000 0.440 276 L N 0.413 121.727 121.223 0.152 0.000 1.990 276 L HA -0.135 4.204 4.340 -0.001 0.000 0.213 276 L C 2.311 179.330 176.870 0.248 0.000 1.072 276 L CA 1.705 56.650 54.840 0.175 0.000 0.755 276 L CB -1.238 40.916 42.059 0.158 0.000 0.889 276 L HN 0.272 nan 8.230 nan 0.000 0.432 277 F N -0.380 119.663 119.950 0.156 0.000 2.134 277 F HA -0.249 4.277 4.527 -0.003 0.000 0.299 277 F C 2.863 178.750 175.800 0.146 0.000 1.097 277 F CA 1.838 59.934 58.000 0.160 0.000 1.264 277 F CB -0.585 38.538 39.000 0.204 0.000 1.001 277 F HN 0.304 nan 8.300 nan 0.000 0.479 278 H N 0.341 119.446 119.070 0.059 0.000 2.319 278 H HA -0.179 4.378 4.556 0.002 0.000 0.297 278 H C 2.038 177.325 175.328 -0.068 0.000 1.097 278 H CA 2.328 58.348 56.048 -0.046 0.000 1.285 278 H CB -0.130 29.653 29.762 0.035 0.000 1.368 278 H HN 0.420 nan 8.280 nan 0.000 0.495 279 E N -0.002 120.245 120.200 0.078 0.000 2.077 279 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 279 E C 2.559 179.142 176.600 -0.028 0.000 0.989 279 E CA 1.157 57.579 56.400 0.036 0.000 0.800 279 E CB 0.054 29.807 29.700 0.088 0.000 0.746 279 E HN 0.460 nan 8.360 nan 0.000 0.452 280 I N 1.411 121.973 120.570 -0.012 0.000 2.142 280 I HA -0.275 3.894 4.170 -0.001 0.000 0.240 280 I C 1.995 178.107 176.117 -0.009 0.000 1.078 280 I CA 0.890 62.212 61.300 0.035 0.000 1.343 280 I CB -0.221 37.842 38.000 0.105 0.000 1.046 280 I HN 0.061 nan 8.210 nan 0.000 0.405 281 N N 0.154 118.685 118.700 -0.281 0.000 2.443 281 N HA -0.164 4.575 4.740 -0.001 0.000 0.184 281 N C 1.965 177.374 175.510 -0.169 0.000 1.037 281 N CA 1.251 54.128 53.050 -0.289 0.000 0.896 281 N CB -0.275 37.832 38.487 -0.633 0.000 0.959 281 N HN 0.319 nan 8.380 nan 0.000 0.442 282 S N 0.688 116.267 115.700 -0.201 0.000 2.368 282 S HA -0.101 4.368 4.470 -0.001 0.000 0.225 282 S C 1.667 176.201 174.600 -0.110 0.000 1.030 282 S CA 1.061 59.163 58.200 -0.163 0.000 0.999 282 S CB 0.046 63.156 63.200 -0.151 0.000 0.844 282 S HN 0.256 nan 8.310 nan 0.000 0.459 283 K N -0.551 119.782 120.400 -0.112 0.000 2.097 283 K HA -0.014 4.305 4.320 -0.001 0.000 0.206 283 K C 0.374 176.795 176.600 -0.297 0.000 1.049 283 K CA 0.976 57.132 56.287 -0.219 0.000 0.933 283 K CB -0.216 32.100 32.500 -0.307 0.000 0.717 283 K HN 0.458 nan 8.250 nan 0.000 0.442 284 Y N 0.000 120.244 120.300 -0.093 0.000 2.660 284 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 284 Y CA 0.000 58.053 58.100 -0.079 0.000 1.940 284 Y CB 0.000 38.413 38.460 -0.079 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758